Tetrahydrothiophene C4H8S structure

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C4H8S structure
Molecular Formula C4H8S
Average mass 88.171 Da
Density 1.0┬▒0.1 g/cm3
Boiling Point 121.5┬▒8.0 °C at 760 mmHg
Flash Point 12.8┬▒0.0 °C
Molar Refractivity 26.6┬▒0.3 cm3
Polarizability 10.5┬▒0.5 10-24cm3
Surface Tension 35.8┬▒3.0 dyne/cm
Molar Volume 88.2┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -96 ┬░C Oxford University Chemical Safety Data (No longer updated) More details
      -96.1 ┬░C Jean-Claude Bradley Open Melting Point Dataset 22285
      -96 ┬░C Jean-Claude Bradley Open Melting Point Dataset 16144, 8491
      -96 ┬░C Alfa Aesar L13908
      -96 ┬░C Oakwood 019455
    • Experimental Boiling Point:

      119-121 ┬░C Oxford University Chemical Safety Data (No longer updated) More details
      120-121 ┬░C Alfa Aesar L13908
      119 ┬░C Oakwood 019455
    • Experimental Flash Point:

      12 ┬░C Oxford University Chemical Safety Data (No longer updated) More details
      19 ┬░C Alfa Aesar
      19 ┬░F (-7.2222 ┬░C)
      Alfa Aesar L13908
      13 ┬░C Oakwood 019455
    • Experimental Gravity:

      20 g/mL Merck Millipore 3183
      20 g/l Merck Millipore 3183, 821095
      0.999 g/mL Alfa Aesar L13908
      1 g/mL Oakwood 019455
      1 g/mL Fluorochem
      1 g/l Fluorochem 019455
    • Experimental Refraction Index:

      1.503 Alfa Aesar L13908
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Highly flammable. Vapour-air mixtures explosivein some proportions; note low flash point and fairlywide explosion limit range. Heavier than air, so potentially explosivemixtures may travel considerabl
      e distances to source of ignition. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-20/21/22-36/38-52/53 Alfa Aesar L13908
      16-23-36/37-61 Alfa Aesar L13908
      3 Alfa Aesar L13908
      Danger Alfa Aesar L13908
      Danger Biosynth W-108699
      FLAMMABLE / HARMFUL / IRRITANT Alfa Aesar L13908
      GHS02; GHS07 Biosynth W-108699
      H225; H302; H312; H315; H319; H332; H412 Biosynth W-108699
      H225-H302-H312-H332-H315-H319-H412 Alfa Aesar L13908
      P210; P273; P280; P305+P351+P338 Biosynth W-108699
      P210-P261-P303+P361+P353-P305+P351+P338-P403+P235-P501a Alfa Aesar L13908
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      741 (estimated with error: 46) NIST Spectra mainlib_694, replib_19535, replib_19537
      805 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 110010; Active phase: OV-101; Carrier gas: H2; Data type: Kovats RI; Authors: Gal’pern, G.D.; Gollandskikh, N.I.; Gordadze, G.N., Application of methylene-insertion reactions to cyclic sulphides (C4H8S, C5H10S and C6H12S) to produce standard compounds for gas chromatography, J. Chromatogr., 124, 1976, 43-51.) NIST Spectra nist ri
      806.3 (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: 110010; 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
      812.6 (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: 110010; 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
      821 (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: 110010; 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
      832.5 (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: 120 C; CAS no: 110010; 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
      834 (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: 110010; 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.) NIST Spectra nist ri
      772 (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: 110010; 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: 110010; 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
      775 (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: 110010; 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: 110010; 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
      839 (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: 110010; 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: 110010; 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
    • Retention Index (Normal Alkane):

      838 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; Start time: 2 min; CAS no: 110010; Active phase: HP-101; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Blazevic, I.; Mastelic, J., Free and bounded volatiles of rocket (Eruca sativa Mill.), Fravour Fragr. J., 23, 2008, 278-285.) NIST Spectra nist ri
      787 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110010; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri
      801 (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: 110010; 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: 110010; 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
      779 (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: 150 C; CAS no: 110010; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y., Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography – Atomic emission detector, Petrochemical Technology (Shiyou Huagong), 32(11), 2003, 995-998.) NIST Spectra nist ri
      782 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; CAS no: 110010; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y., Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography – Atomic emission detector, Petrochemical Technology (Shiyou Huagong), 32(11), 2003, 995-998., 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: 110010; 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
      775 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 300 C; Start time: 5 min; CAS no: 110010; Active phase: CP-Sil 5; Carrier gas: Helium; Phase thickness: 0.45 um; Data type: Normal alkane RI; Authors: Damste, J.S.S.; van Dalen, A.C.K.; de Leeuw, J.W.; Schenck, P.A., Identification of homologous series of alkylated thiophenes, thiolanes, thianes and benzothiophenes present in pyrolisates of sulfur-rich kerogenes, J. Chromatogr., 435, 1988, 435-452., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 300 C; CAS no: 110010; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.45 um; Data type: Normal alkane RI; Authors: Damste, J.S.S.; Kock-van Dalen, A.C.; de Leeuw, J.W.; Schenk, P.A., Identification of homologous series of alkylated thiophenes, thiolanes, thianes and benzothiophenes present in pyrolysates of sulphur-rich kerogens, J. Chromatogr., 435, 1988, 435-452.) NIST Spectra nist ri
      778 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 300 C; Start time: 5 min; CAS no: 110010; Active phase: CP-Sil 5; Carrier gas: Helium; Phase thickness: 0.45 um; Data type: Normal alkane RI; Authors: Damste, J.S.S.; van Dalen, A.C.K.; de Leeuw, J.W.; Schenck, P.A., Identification of homologous series of alkylated thiophenes, thiolanes, thianes and benzothiophenes present in pyrolisates of sulfur-rich kerogenes, J. Chromatogr., 435, 1988, 435-452., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 300 C; CAS no: 110010; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.45 um; Data type: Normal alkane RI; Authors: Damste, J.S.S.; Kock-van Dalen, A.C.; de Leeuw, J.W.; Schenk, P.A., Identification of homologous series of alkylated thiophenes, thiolanes, thianes and benzothiophenes present in pyrolysates of sulphur-rich kerogens, J. Chromatogr., 435, 1988, 435-452.) NIST Spectra nist ri
      802 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 110010; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Smith, D.; Buchbauer, G., Aroma compound analysis of Eruca sativa (Brassicaceae) SPME headspace leaf samples using GC, GC-MS, and olfactometry, J. Agric. Food Chem., 50, 2002, 4643-4646.) NIST Spectra nist ri
      815 (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: 110010; 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.) NIST Spectra nist ri
      1107 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; Start time: 4 min; CAS no: 110010; Active phase: HP-20M; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Blazevic, I.; Mastelic, J., Free and bounded volatiles of rocket (Eruca sativa Mill.), Fravour Fragr. J., 23, 2008, 278-285.) NIST Spectra nist ri
      1130 (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: 110010; 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: 110010; 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
      1109 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 110010; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 43, 1995, 2212-2218.) NIST Spectra nist ri
      1119.6 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 200 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 225 C; End time: 5 min; CAS no: 110010; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Katz, I., Isolation and identification of some sulfur chemicals present in two model systems approximating cooked meat, J. Agric. Food Chem., 21(1), 1973, 43-45.) NIST Spectra nist ri
      1133 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 200 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 225 C; End time: 5 min; CAS no: 110010; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Katz, I., Isolation and identification of some sulfur chemicals present in two model systems approximating cooked meat, J. Agric. Food Chem., 21(1), 1973, 43-45.) NIST Spectra nist ri

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

Density: 1.0┬▒0.1 g/cm3
Boiling Point: 121.5┬▒8.0 °C at 760 mmHg
Vapour Pressure: 17.5┬▒0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7┬▒0.0 kJ/mol
Flash Point: 12.8┬▒0.0 °C
Index of Refraction: 1.515
Molar Refractivity: 26.6┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.56
ACD/KOC (pH 5.5): 363.96
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.56
ACD/KOC (pH 7.4): 363.96
Polar Surface Area: 25 Å2
Polarizability: 10.5┬▒0.5 10-24cm3
Surface Tension: 35.8┬▒3.0 dyne/cm
Molar Volume: 88.2┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 105.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): -48.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 15 (Mean VP of Antoine & Grain methods)
 MP (exp database): -96.1 deg C
 BP (exp database): 121 deg C
 VP (exp database): 1.84E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3730
 log Kow used: 1.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5914.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.11E-004 atm-m3/mole
 Group Method: 2.39E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.665E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.79 (KowWin est)
 Log Kaw used: -1.602 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.392
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7056
 Biowin2 (Non-Linear Model) : 0.8528
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0043 (weeks )
 Biowin4 (Primary Survey Model) : 3.7205 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5287
 Biowin6 (MITI Non-Linear Model): 0.7164
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3560
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.1048
 BioHC Half-Life (days) : 12.7303

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.45E+003 Pa (18.4 mm Hg)
 Log Koa (Koawin est ): 3.392
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.22E-009 
 Octanol/air (Koa) model: 6.05E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.42E-008 
 Mackay model : 9.78E-008 
 Octanol/air (Koa) model: 4.84E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.9785 E-12 cm3/molecule-sec
 Half-Life = 0.714 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.569 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 7.1E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 89.71
 Log Koc: 1.953 

 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 = 0.677 (BCF = 4.758)
 log Kow used: 1.79 (estimated)

 Volatilization from Water:
 Henry LC: 0.000239 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.258 hours
 Half-Life from Model Lake : 114.3 hours (4.762 days)

 Removal In Wastewater Treatment:
 Total removal: 12.09 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.83 percent
 Total to Air: 10.17 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.86 8.84 1000 
 Water 37.8 360 1000 
 Soil 59.3 720 1000 
 Sediment 0.109 3.24e+003 0 
 Persistence Time: 238 hr




 

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