Diethyl sulfide C4H10S structure – Flashcards

Flashcard maker : David Dunn

Molecular Formula C4H10S
Average mass 90.187 Da
Density 0.8±0.1 g/cm3
Boiling Point 94.4±8.0 °C at 760 mmHg
Flash Point -9.4±0.0 °C
Molar Refractivity 28.6±0.3 cm3
Polarizability 11.3±0.5 10-24cm3
Surface Tension 24.7±3.0 dyne/cm
Molar Volume 108.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -104 °C Alfa Aesar
      -103.9 °C Jean-Claude Bradley Open Melting Point Dataset 19955
      -104 °C Jean-Claude Bradley Open Melting Point Dataset 13257, 6854
      -104 °C Alfa Aesar L03493
      0.84 °C LabNetwork LN00010513
      -102.05 °C FooDB FDB008326
    • Experimental Boiling Point:

      90-92 °C Alfa Aesar
      92 °C Food and Agriculture Organization of the United Nations Diethyl sulfide
      90-92 °C Alfa Aesar L03493
      90-92 °C (Literature) LabNetwork LN00010513
      92 °C FooDB FDB008326
    • Experimental Flash Point:

      -10 °C Alfa Aesar
      -10 °C Alfa Aesar
      -10 °F (-23.3333 °C)
      Alfa Aesar L03493
      -10 °C LabNetwork LN00010513
    • Experimental Gravity:

      0.835 g/mL Alfa Aesar L03493
    • Experimental Refraction Index:

      1.442 Alfa Aesar L03493
      1.44-1.45 Food and Agriculture Organization of the United Nations Diethyl sulfide
      20 FooDB FDB008326
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -100 °C J&K Scientific 198441
  • Miscellaneous
    • Appearance:

      colourless to pale yellow liquid with ethereal odour Food and Agriculture Organization of the United Nations Diethyl sulfide
    • Safety:

      11-36/37/38 Alfa Aesar L03493
      3 Alfa Aesar L03493
      9-16-23-26-33-37 Alfa Aesar L03493
      Danger Alfa Aesar L03493
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L03493
      FLAMMABLE / IRRITANT Alfa Aesar L03493
      H225-H315-H319-H335 Alfa Aesar L03493
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L03493
  • Gas Chromatography
    • Retention Index (Kovats):

      670 (estimated with error: 46) NIST Spectra mainlib_229882, replib_729, replib_19569, replib_118852
      698 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 352932; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 352932; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Misharina, T.A., Gas chromatographic characteristics of sulfur compounds. 2. Normal sulfides, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 10, 1976, 2266-2270., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 352932; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 110 C; CAS no: 352932; Active phase: SE-30; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
      692 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.01 in; Column length: 50 m; Column type: Capillary; Start T: 86 C; CAS no: 352932; Active phase: Squalane; Carrier gas: N2; Substrate: Celite 545; Data type: Kovats RI; Authors: Agrawal, B.B.; Tesarik, K.; Janak, J., Gas chromatographic characterization of sulphur compounds in the 93-162 gasoline cut from Romashkino crude oil using Kovats retention indices, J. Chromatogr., 65, 1972, 207-215., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 86 C; CAS no: 352932; Active phase: Squalane; Data type: Kovats RI; Authors: Agr, X.X.; Tesaric, K.; Janak, J., Will be entered later, J. Chromatogr., 95, 1973, 207-215., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 130 C; CAS no: 352932; Active phase: SE-30; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen’ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 60 C; CAS no: 352932; Active phase: SE-30; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen’ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra nist ri
      693 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 120 C; CAS no: 352932; Active phase: DC-200; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen’ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 60 C; CAS no: 352932; Active phase: DC-200; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen’ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra nist ri
      700.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 352932; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      703.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 352932; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      708.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 352932; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      717.9 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 352932; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      699 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 352932; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 7, 1974, 1519-1521, In original 1599-1601.) NIST Spectra nist ri
      695 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.01 in; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 352932; Active phase: Squalane; Carrier gas: N2; Substrate: Celite 545; Data type: Kovats RI; Authors: Agrawal, B.B.; Tesarik, K.; Janak, J., Gas chromatographic characterization of sulphur compounds in the 93-162 gasoline cut from Romashkino crude oil using Kovats retention indices, J. Chromatogr., 65, 1972, 207-215., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 352932; Active phase: Squalane; Data type: Kovats RI; Authors: Agr, X.X.; Tesaric, K.; Janak, J., Will be entered later, J. Chromatogr., 95, 1973, 207-215.) NIST Spectra nist ri
      696 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.01 in; Column length: 100 m; Column type: Capillary; Start T: 120 C; CAS no: 352932; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Agrawal, B.B.; Tesarik, K.; Janak, J., Gas chromatographic characterization of sulphur compounds in the 93-162 gasoline cut from Romashkino crude oil using Kovats retention indices, J. Chromatogr., 65, 1972, 207-215., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 352932; Active phase: Apiezon L; Data type: Kovats RI; Authors: Agr, X.X.; Tesaric, K.; Janak, J., Will be entered later, J. Chromatogr., 95, 1973, 207-215.) NIST Spectra nist ri
      694 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 110 C; CAS no: 352932; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75.) NIST Spectra nist ri
      704 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 352932; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75.) NIST Spectra nist ri
      903 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 110 C; CAS no: 352932; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
      927 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 352932; Active phase: Polyethylene Glycol; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Misharina, T.A., Gas chromatographic characteristics of sulfur compounds. 2. Normal sulfides, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 10, 1976, 2266-2270.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      690 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 352932; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 352932; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      704 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 100 m; Column type: Capillary; CAS no: 352932; Active phase: SE-52; Data type: Normal alkane RI; Authors: van Langenhove, H.; Schamp, N., Identification of Volatiles in the Head Space of Acid-Treated Phosphate Rock by Gas Chromatography-Mass Spectromety, J. Chromatogr., 351, 1986, 65-75., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 170 C; CAS no: 352932; Active phase: PONA; Carrier gas: N2; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.; Wang, Z.; Zong, B.; Yang, H., Determination of sulfur compounds in fluid catalytic cracking gasoline by gas chromatography with a sulfur chemiluminiscence detector, Chin. J. Chromatogr., 22(3), 2004, 216-219.) NIST Spectra nist ri
      676 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 170 C; CAS no: 352932; Active phase: PONA; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.T.; Yang, H.Y.; Zong, B.N.; Lu, W.Z., determination and distribution of sulfur compounds in gasoline by gas chromatography-atomic emission detector, Chinise J. Anal. Chem. (Fenxi Huaxue), 31(10), 2003, 1153-1158.) NIST Spectra nist ri
      698 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 33C (16.5min) =>2C/min => 160C => 20C/min => 200C (9min); CAS no: 352932; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Gijs, L.; Piraprez, G.; Perpete, P.; Spinnler, E.; Collin, S., Retention of sulfur flavours by food matrix and determination of sensorial data independent of the medium composition, Food Chem., 69, 2000, 319-330.) NIST Spectra nist ri
      693 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 352932; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds, Zh. Anal. Khim. (Rus.), 53(1), 1998, 43-49, In original 43-49.) NIST Spectra nist ri
      699 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 352932; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel’eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145.) NIST Spectra nist ri
      703 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 352932; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
      720 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.2 m; Column type: Packed; Start T: 100 C; CAS no: 352932; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Kavan, I., Analysis of odorants, Sbornik Praci UVP, 26, 1973, 128-144, In original 128-144.) NIST Spectra nist ri
      903 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30 0C (5 min) ^ 5 0C/min -; 100 0C (5 min) ^ 1 0C/min -; 130 0C ^ 10 0C/min -; 195 0C (45 min); CAS no: 352932; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M. deS.; Ferreira, D.DaS.; Navarro, D.M.A.F., Flavor biogeneration in Mangaba (Hancornia speciosa Gomes) fruit, BioEng. Campinas, 1(1), 2007, 25-31.) NIST Spectra nist ri
      904 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 352932; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 352932; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      895 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 352932; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., Study of meat volatiles associated with aroma generated in a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 24(4), 1976, 843-846., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 352932; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., A study of the volatiles isolated from a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 25(1), 1977, 109-112.) NIST Spectra nist ri
      899 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 352932; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., Study of meat volatiles associated with aroma generated in a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 24(4), 1976, 843-846., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 352932; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., A study of the volatiles isolated from a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 25(1), 1977, 109-112.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 94.4±8.0 °C at 760 mmHg
Vapour Pressure: 54.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.8±0.0 kJ/mol
Flash Point: -9.4±0.0 °C
Index of Refraction: 1.440
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.53
ACD/KOC (pH 5.5): 323.59
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.53
ACD/KOC (pH 7.4): 323.59
Polar Surface Area: 25 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 108.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.90
 Log Kow (Exper. database match) = 1.95
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 92.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): -81.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 52.5 (Mean VP of Antoine & Grain methods)
 MP (exp database): -103.9 deg C
 BP (exp database): 92.1 deg C
 VP (exp database): 6.02E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2687
 log Kow used: 1.95 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3130 mg/L (20 deg C)
 Exper. Ref: VALVANI,SC ET AL. (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2446.3 mg/L
 Wat Sol (Exper. database match) = 3130.00
 Exper. Ref: VALVANI,SC ET AL. (1981)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.38E-003 atm-m3/mole
 Group Method: 2.08E-003 atm-m3/mole
 Exper Database: 8.91E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.318E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.95 (exp database)
 Log Kaw used: -1.439 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.389
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7046
 Biowin2 (Non-Linear Model) : 0.8492
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9999 (weeks )
 Biowin4 (Primary Survey Model) : 3.7176 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5435
 Biowin6 (MITI Non-Linear Model): 0.6942
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7289
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4952
 BioHC Half-Life (days) : 3.1275

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 8.03E+003 Pa (60.2 mm Hg)
 Log Koa (Koawin est ): 3.389
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.74E-010 
 Octanol/air (Koa) model: 6.01E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.35E-008 
 Mackay model : 2.99E-008 
 Octanol/air (Koa) model: 4.81E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.6050 E-12 cm3/molecule-sec
 Half-Life = 0.644 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.730 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 2.17E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.802 (BCF = 6.331)
 log Kow used: 1.95 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000891 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.593 hours
 Half-Life from Model Lake : 97.01 hours (4.042 days)

 Removal In Wastewater Treatment:
 Total removal: 28.83 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.65 percent
 Total to Air: 27.10 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.62 17.1 1000 
 Water 43.8 360 1000 
 Soil 47.5 720 1000 
 Sediment 0.147 3.24e+003 0 
 Persistence Time: 164 hr




 

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