ChemSpider 2D Image | Tetrahydrothiophene | C4H8S

Tetrahydrothiophene

  • Molecular FormulaC4H8S
  • Average mass88.171 Da
  • Monoisotopic mass88.034668 Da
  • ChemSpider ID1095

More details:



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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Tetrahydrothiophene [ACD/IUPAC Name]
110-01-0 [RN]
203-728-9 [EINECS]
MFCD00005476 [MDL number]
Tetrahydrothiofen [Czech]
Tetrahydrothiophen [German] [ACD/IUPAC Name]
Tétrahydrothiophène [French] [ACD/IUPAC Name]
Tetrahydrothiophene [UN2412] [Flammable liquid]
tetramethylene sulfide
Tetramethylene sulphide
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

442799_SUPELCO [DBID]
87490_FLUKA [DBID]
AI3-30989 [DBID]
C121030 [DBID]
HSDB 6122 [DBID]
Jsp000781 [DBID]
NSC 5272 [DBID]
NSC5272 [DBID]
T15601_ALDRICH [DBID]
UN2412 [DBID]
  • Experimental Physico-chemical Properties
  • 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      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 Agency’s 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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