ChemSpider 2D Image | 1-Propanethiol | C3H8S

1-Propanethiol

  • Molecular FormulaC3H8S
  • Average mass76.161 Da
  • Monoisotopic mass76.034668 Da
  • ChemSpider ID7560

More details:






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

107-03-9 [RN]
1-Propanethiol [ACD/Index Name] [ACD/IUPAC Name]
1-Propanethiol [French] [ACD/Index Name] [ACD/IUPAC Name]
1-Propanthiol [German] [ACD/IUPAC Name]
203-455-5 [EINECS]
n-Propanethiol
Propane-1-thiol
1073-9
More...

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

525820_ALDRICH [DBID]
82370_FLUKA [DBID]
AI3-52297 [DBID]
BRN 0605265 [DBID]
BRN 0635704 [DBID]
BRN 1696860 [DBID]
C08390 [DBID]
Caswell No. 436B [DBID]
CCRIS 1246 [DBID]
CCRIS 19 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with an offensive, cabbage-like odor. NIOSH TZ7300000
      colourless to pale yellow liquid with cabbage-like, sulfuraceous odour Food and Agriculture Organization of the United Nations 1-Propanethiol
    • Safety:

      11-22-37/38-41-50 Alfa Aesar 43420
      3 Alfa Aesar 43420
      9-16-23-26-36/37/39-61 Alfa Aesar 43420
      Danger Alfa Aesar 43420
      DANGER: FLAMMABLE, causes narcosis, irritation Alfa Aesar 43420
      H225-H318-H400-H302-H335-H315 Alfa Aesar 43420
      P210-P261-P280-P273-P305+P351+P338-P403 Alfa Aesar 43420
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TZ7300000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH TZ7300000
    • Symptoms:

      Irritation eyes, skin, nose, throat, respiratory system; headache, nausea, dizziness, cyanosis; in animals: liver, kidney damage NIOSH TZ7300000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, blood, liver, kidneys NIOSH TZ7300000
    • Incompatibility:

      Oxidizers, reducing agents, strong acids & bases, alkali metals, calcium hypochlorite NIOSH TZ7300000
    • Personal Protection:

      Skin: No recommendation Eyes: Prevent eye contact Wash skin: No recommendation Remove: When wet (flammable) Change: No recommendation Provide: Eyewash NIOSH TZ7300000
    • Exposure Limits:

      NIOSH REL : C 0.5 ppm (1.6 mg/m 3 ) [15-minute] OSHA PEL : none NIOSH TZ7300000
  • Gas Chromatography
    • Retention Index (Kovats):

      600 (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: 107039; 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
      603 (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: 107039; 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
      623 (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: 107039; 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: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 107039; Active phase: Apiezon M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra mainlib_231055, replib_19221, replib_374, replib_118847, replib_19220, nist ri
      615.4 (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: 107039; 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
      615.7 (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: 107039; 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
      617 (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: 107039; 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
      630 (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: 107039; 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
      586 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 60 C; CAS no: 107039; Active phase: Squalane; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Zygmunt, B.; Staszewski, R., Retention index and gas chromatographic-mass spectrometric identification of thiols in liquified gas, Chem. Anal. (Warsaw), 26, 1981, 109-113.) NIST Spectra nist ri
      590 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 80 C; CAS no: 107039; Active phase: Squalane; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Zygmunt, B.; Staszewski, R., Retention index and gas chromatographic-mass spectrometric identification of thiols in liquified gas, Chem. Anal. (Warsaw), 26, 1981, 109-113.) NIST Spectra nist ri
      619 (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: 107039; 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
      857 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 107039; Active phase: PEG-20M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri
      840 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 110 C; CAS no: 107039; 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
    • Retention Index (Normal Alkane):

      594 (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: 107039; 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
      600 (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: 107039; 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: 107039; 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
      601 (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: 107039; 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
      605 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107039; 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
      614 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 160 C; Start time: 5 min; CAS no: 107039; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Volatile sulfur-containing compounds generated from the thermal interaction of corn oil and cysteine, J. Agric. Food Chem., 39(11), 1991, 1987-1989.) NIST Spectra nist ri
      579 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 3.5 m; Column type: Packed; Heat rate: 8 K/min; Start T: 220 C; CAS no: 107039; Active phase: Porapack Q; Carrier gas: Helium; Substrate: Porapak Q; Data type: Normal alkane RI; Authors: Guevas A.P.; Tellez, J.V.G., Determination de mercaptanos de C2 a C4 an muestras gaseosas de hydrocarburos de C4 a C5 por chromatographia en fase vapor, Revista de Instituto Mexicano di Petroleo, 9(1), 1977, 85-88.) NIST Spectra nist ri
      817 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Description: 40C(3min) =>2C/min=>150C=>4C/min =>220C(20min) =>5C/min =>230C; CAS no: 107039; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gyawalia, R.; Seo, H.-Y.; Lee, H.-J.; Song, H.-P.; Kim, D.-H.; Byun, M.-W.; Kim, K.-S., Effect of .gamma.-irradiation on volatile compounds of dried Welsh onion (Allium fistulosum L.), Radiat. Phys. Chem., 75, 2006, 322-328.) NIST Spectra nist ri
    • Retention Index (Linear):

      600 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; CAS no: 107039; Active phase: Ultra-1; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Farkas, P.; Hradsky, P.; Kovac, M., Novel flavour components identified in the steamn distillate of onion (Allium cepa L.), Z. Lebensm. Unters. Forsch., 195, 1992, 459-462.) NIST Spectra nist ri
      587 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; CAS no: 107039; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Kuo, M.-C.; Ho, C.-T., Volatile constituents of the distilled oils of Welsh onions (Allium fistulosum L. variety Maichuon) and scallions (Allium fistulosum L. variety Caespitosum), J. Agric. Food Chem., 40, 1992, 111-117.) NIST Spectra nist ri
      624 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; CAS no: 107039; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, Y.; Ho, C.-T., Formation of meatlike aroma compounds from thermal reaction of inosine 5'-monophosphate with cysteine and glutathione, J. Agric. Food Chem., 39, 1991, 1145-1148.) NIST Spectra nist ri
      614 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 107039; Active phase: CP-Sil 8CB-MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bruna, J.M.; Hierro, E.M.; de la Hoz, L.; Mottram, D.S.; Fernandez, M.; Ordonez, J.A., Changes in selected biochemical and sensory parameters as affected by the superficial inoculation of Penicillium camemberti on dry fermented sausages, Int. J. Food Microbiol., 85, 2003, 111-125.) NIST Spectra nist ri
      857 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 107039; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Impact of blanching and packaging atmosphere on the formation of aroma compounds during long-term frozen storage of leek (Allium ampeloprasum Var. Bulga) slices, J. Agric. Food Chem., 52, 2004, 4844-4852.) NIST Spectra nist ri
      843 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 107039; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Poll, L., Determination of odor active aroma compounds in freshly cut leek (Allium ampeloprasum Var. Bulga) and in long-term stored frozen unblanched and blanched leek slices by gas chromatography olfactometry analysis, J. Agric. Food Chem., 52, 2004, 1642-1646.) NIST Spectra nist ri
      845 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 220 C; CAS no: 107039; Active phase: HP-Innowax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Storsberg, J.; Schulz, H.; Keusgen, M.; Tannous, F.; Dehmer, K.J.; Joachim Keller, E.R., Chemical characterization of interspecific hybrids between Allium cepa L. and Allium kermesinum Rchb., J. Agric. Food Chem., 52, 2004, 5499-5505.) NIST Spectra nist ri
      830 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 5 min; CAS no: 107039; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 46(5), 1998, 1944-1953.) NIST Spectra nist ri
      833 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 107039; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 46(5), 1998, 1944-1953.) NIST Spectra nist ri
      855 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 220 C; CAS no: 107039; Active phase: HP-Innowax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Schulz, H.; Kruger, H.; Liebmann, J.; Peterka, H., Distribution of volatile sulfur compounds in an interspecific hybrid between onion (Allium cepa L.) and leek (Allium porrum L.), J. Agric. Food Chem., 46(12), 1998, 5220-5224.) 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: 67.8±3.0 °C at 760 mmHg
Vapour Pressure: 155.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.5±0.0 kJ/mol
Flash Point: -20.6±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 23.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.73
ACD/KOC (pH 5.5): 215.04
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.72
ACD/KOC (pH 7.4): 214.86
Polar Surface Area: 39 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 23.8±3.0 dyne/cm
Molar Volume: 92.1±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) =  1.76
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  83.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  144  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -113.3 deg C
    BP  (exp database):  67.8 deg C
    VP  (exp database):  1.54E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3780
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1900 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2230.6 mg/L
    Wat Sol (Exper. database match) =  1900.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-003  atm-m3/mole
   Group Method:   4.15E-003  atm-m3/mole
   Exper Database: 8.12E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.818E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  -0.479  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7113
   Biowin2 (Non-Linear Model)     :   0.8729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0309  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5848
   Biowin6 (MITI Non-Linear Model):   0.7695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.05E+004 Pa (154 mm Hg)
  Log Koa (Koawin est  ): 2.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-010 
       Octanol/air (Koa) model:  4.78E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-009 
       Mackay model           :  1.17E-008 
       Octanol/air (Koa) model:  3.82E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7769 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.48E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.694 (BCF = 4.94)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00812 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9535  hours   (57.21 min)
    Half-Life from Model Lake :      83.58  hours   (3.482 days)

 Removal In Wastewater Treatment:
    Total removal:              76.24  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.79  percent
    Total to Air:               75.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.33            5.31         1000       
   Water     80              360          1000       
   Soil      12.4            720          1000       
   Sediment  0.235           3.24e+003    0          
     Persistence Time: 78.4 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form