1,7-Dimethylnaphthalene C12H12 structure

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C12H12 structure
Molecular Formula C12H12
Average mass 156.224 Da
Density 1.0±0.1 g/cm3
Boiling Point 262.0±10.0 °C at 760 mmHg
Flash Point 108.7±9.7 °C
Molar Refractivity 53.7±0.3 cm3
Polarizability 21.3±0.5 10-24cm3
Surface Tension 37.5±3.0 dyne/cm
Molar Volume 156.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -13.9 °C Jean-Claude Bradley Open Melting Point Dataset 19500
    • Experimental Boiling Point:

      105-110 deg C / 25 mm (226.6345-233.0939 °C / 760 mmHg)
      Alfa Aesar
      263 °C Alfa Aesar
      105-110 °C / 25 mm (226.6345-233.0939 °C / 760 mmHg)
      Alfa Aesar A18030, A18130
      263 °C Alfa Aesar A18130, A18030
    • Experimental Flash Point:

      91 °C Alfa Aesar
      110 °C Alfa Aesar
      91 °C Alfa Aesar A18030, A18130
      110 °C Alfa Aesar A18130,
      110 °F (43.3333 °C)
      Alfa Aesar A18030
    • Experimental Gravity:

      1.522 g/mL Alfa Aesar A18030, A18130
      1.011 g/mL Alfa Aesar A18130, A18030
    • Experimental Refraction Index:

      1.465 Alfa Aesar A18130
      1.605 Alfa Aesar A18030
  • Miscellaneous
    • Safety:

      20/21/22-36/38 Alfa Aesar A18030, A18130
      26-28-36/37 Alfa Aesar A18030, A18130
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18030
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A18130
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18130
  • Gas Chromatography
    • Retention Index (Kovats):

      1458 (estimated with error: 55) NIST Spectra mainlib_114274, replib_39233, replib_243305
      1414 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 575371; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423.) NIST Spectra nist ri
      1415 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 575371; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423.) NIST Spectra nist ri
      1423 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 575371; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423.) NIST Spectra nist ri
      1409 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 575371; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 208, 1981, 9-16.) NIST Spectra nist ri
      1422.4 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 575371; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 208, 1981, 9-16.) NIST Spectra nist ri
      1410 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 575371; Active phase: OV-1; Data type: Kovats RI; Authors: Engewald, W.; Wennrich, L.; Ritter, E., Molekulstruktur und Retentionsverhalten. XII. Zur Retention von Alkylnaphthalinen Bei der Gasverteilungs- und Gas-Adsorptions-Chromatographie, J. Chromatogr., 174, 1979, 315-323.) NIST Spectra nist ri
      1418 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 575371; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792.) NIST Spectra nist ri
      1389.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 575371; Active phase: Squalane; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Nabivach, V.M., Sorption-structure correlations in the series of alkyl derivatives of naphthalene, J. Anal. Chem. USSR (Engl. Transl.), 52(1), 1997, 21-27, In original 28-35.) NIST Spectra nist ri
    • Retention Index (Lee):

      242.99 (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: 50 C; End T: 300 C; End time: 16 min; Start time: 2 min; CAS no: 575371; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Sun, P.; Zhou, Q.; Li, G.; Wang, X.; Zhao, Y.; Cao, L., fingerprint analysis of polycyclic aromatic hydrocarbons in crude oil by internal standard method, J. Instrumental Anal., 27(4), 2008, 344-348.) NIST Spectra nist ri
      240.66 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 575371; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 575371; Active phase: 5 % Phenyl methyl siloxane; Data type: Lee RI; Authors: Skrbic, B.; Onjia, A., Prediction of Lee Retention Indices of Polycyclic Aromatic Hydrocarbons by Artificial Neural Networks, J. Chromatorg. A, 1108(2), 2006, 279-284.) NIST Spectra nist ri
      243.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 575371; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
      244.29 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=>4C/min=>208C=>25C/min=>290C(5min); CAS no: 575371; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Sandercock, P.M.L.; du Pasquier, E., Chemical fingerprinting of unevaporated automotive gasoline samples, Forensic Sci. Int., 134, 2003, 1-10.) NIST Spectra nist ri
      243.2 (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: 8 K/min; Start T: 60 C; End T: 300 C; End time: 12.5 min; Start time: 1.5 min; CAS no: 575371; Active phase: PTE-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, J.; Jia, C.R.; Wong, C.K.; Wong, P.K., Characterization of polycyclic aromatic hydrocarbons created in lubricating oils, Water Air Soil Poll., 120, 2000, 381-396.) NIST Spectra nist ri
      243.75 (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: 8 K/min; Start T: 60 C; End T: 300 C; End time: 12.5 min; Start time: 1.5 min; CAS no: 575371; Active phase: PTE-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, J.; Jia, C.R.; Wong, C.K.; Wong, P.K., Characterization of polycyclic aromatic hydrocarbons created in lubricating oils, Water Air Soil Poll., 120, 2000, 381-396.) NIST Spectra nist ri
      243.05 (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: 4 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 575371; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri
      242.19 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 270 C; Start time: 2 min; CAS no: 575371; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Williams, P.T.; Horne, P.A., Analysis of aromatic hydrocarbons in pyrolytic oil derived from biomass, J. Anal. Appl. Pyrolysis, 31, 1995, 15-37.) NIST Spectra nist ri
      242.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (3 min) ^ 10 0C/min -> 100 0C (3 min) ^ 5 0C/min -> 300 0C; CAS no: 575371; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Paschke, A.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Determination of mono- to tetracyclic aromatic hydrocarbons in lubricating oil, J. Hi. Res. Chromatogr., 15, 1992, 827-833.) NIST Spectra nist ri
      244.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (3 min) ^ 10 0C/min -> 100 0C (3 min) ^ 5 0C/min -> 300 0C; CAS no: 575371; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Paschke, A.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Determination of mono- to tetracyclic aromatic hydrocarbons in lubricating oil, J. Hi. Res. Chromatogr., 15, 1992, 827-833.) NIST Spectra nist ri
      242.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 575371; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98.) NIST Spectra nist ri
      242.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 575371; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98.) NIST Spectra nist ri
      242.77 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 575371; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1471 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 290 C; CAS no: 575371; Active phase: OV-1; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Asif, M.; Fazeelat, T., Characterization of aromatic hydrocarbons in Dhurnal oil from Northen Indus Basin, J. Chem. Soc. Pakistan, 28(2), 2006, 169-175.) NIST Spectra nist ri
      1385.9 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 575371; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
      1386 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 300 C; End time: 35 min; CAS no: 575371; Active phase: Ultra-1; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Elizalde-Gonzalez, M.P.; Hutfliess, M.; Hedden, K., Retention index system, adsorption characteristics, and sructure correlations of polycyclic aromatic hydrocarbons in fuels, J. Hi. Res. Chromatogr., 19, 1996, 345-352.) NIST Spectra nist ri
      1409 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 575371; Active phase: OV-101; Data type: Normal alkane RI; Authors: Nabivach, V.M.; Gerasimenko, V.A., Gas chromatographic retention characteristics of bicyclic aromatic hydrocarbons, Coke and Chemistry (Rus), , 1996, 27-31, In original 27-31.) NIST Spectra nist ri
      1409.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 575371; Active phase: OV-1; Data type: Normal alkane RI; Authors: Dimov, N.; Osman, A.; Mekenyan, Ov.; Papazova, D., Selection of moelcular descriptors used in quantitative structure-gas chromatographic retention relationships. I. Application to alkylbenzenes and naphthalenes, Anal. Chim. Acta., 298, 1994, 303-317.) NIST Spectra nist ri
      1414 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 147 C; CAS no: 575371; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Ferrand, R., Gas phase chromatography using retention indices for the analysis of tars and their hydrogenation products, Journees internationales d’etude des methodes de separation immediate at de chromatographie; Org. sur l’initiative du IX., , 1962, 132-140.) NIST Spectra nist ri
    • Retention Index (Linear):

      1396 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 575371; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      1418.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=>4C/min=>208C=>25C/min=>290C(5min); CAS no: 575371; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sandercock, P.M.L.; du Pasquier, E., Chemical fingerprinting of unevaporated automotive gasoline samples, Forensic Sci. Int., 134, 2003, 1-10.) NIST Spectra nist ri
      2000 (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: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 575371; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287., 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: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 575371; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Yung, I.K.S.; Kim, J.-S., Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methods, J. Agric. Food Chem., 49, 2001, 192-202., 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: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 575371; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.-Y.; Yung, I.K.S.; Ma, W.C.J.; Kim, J.-S., Analysis of volatile components in frozen and dried scallops (Patinopecten yessoensis) by gas chromatography/mass spectrometry, Food Res. Int., 35, 2002, 43-53.) 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: 262.0±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.0±0.8 kJ/mol
Flash Point: 108.7±9.7 °C
Index of Refraction: 1.605
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1203.60
ACD/KOC (pH 5.5): 5579.66
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1203.60
ACD/KOC (pH 7.4): 5579.66
Polar Surface Area: 0 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 156.1±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) = 4.26
 Log Kow (Exper. database match) = 4.44
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 266.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): 39.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0128 (Mean VP of Antoine & Grain methods)
 MP (exp database): -16.9 deg C
 BP (exp database): 264 deg C
 VP (exp database): 1.46E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 11.5
 log Kow used: 4.44 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.2212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.41E-004 atm-m3/mole
 Group Method: 4.25E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.288E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.44 (exp database)
 Log Kaw used: -1.582 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.022
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7825
 Biowin2 (Non-Linear Model) : 0.8748
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7042 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4853 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3796
 Biowin6 (MITI Non-Linear Model): 0.3432
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4800
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.1526
 BioHC Half-Life (days) : 14.2117

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.95 Pa (0.0146 mm Hg)
 Log Koa (Koawin est ): 6.022
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.54E-006 
 Octanol/air (Koa) model: 2.58E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.57E-005 
 Mackay model : 0.000123 
 Octanol/air (Koa) model: 2.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 69.3968 E-12 cm3/molecule-sec
 Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.850 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.95E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4920
 Log Koc: 3.692 

 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 = 2.719 (BCF = 523.4)
 log Kow used: 4.44 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000425 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.997 hours
 Half-Life from Model Lake : 137.5 hours (5.729 days)

 Removal In Wastewater Treatment:
 Total removal: 57.91 percent
 Total biodegradation: 0.45 percent
 Total sludge adsorption: 49.97 percent
 Total to Air: 7.48 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.246 3.7 1000 
 Water 9.71 900 1000 
 Soil 83.7 1.8e+003 1000 
 Sediment 6.35 8.1e+003 0 
 Persistence Time: 1.01e+003 hr




 

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