ChemSpider 2D Image | monochloroethane | C2H5Cl

monochloroethane

  • Molecular FormulaC2H5Cl
  • Average mass64.514 Da
  • Monoisotopic mass64.007980 Da
  • ChemSpider ID6097

More details:



Featured data source



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

101-27-9 [RN]
107-14-2 [RN]
1-CHLORO-ETHANE
200-659-6 [EINECS]
202-930-4 [EINECS]
203-467-0 [EINECS]
210-856-9 [EINECS]
270-142-8 [EINECS]
624-65-7 [RN]
More...

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

33306K781F [DBID]
3M62YFL252 [DBID]
46U771ERWK [DBID]
CN524K9DXD [DBID]
F 160 [DBID]
KH7525000 [DBID]
R 160 [DBID]
03341_FLUKA [DBID]
03344_FLUKA [DBID]
294802_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless gas or liquid (below 54F) with a pungent, ether-like odor. [Note: Shipped as a liquefied compressed gas.] NIOSH KH7525000
      colourless gas OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable - may form explosive mixtures with air. Incompatible with strongoxidizing agents, alkali metals and their alloys. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Industrial Precursor/Intermediate; Organochloride; Pollutant; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0183
    • Safety:

      N01BX01 Wikidata Q409133
      Safety glasses, good ventilation. Keep possible sources ofignition away from the working area. OU Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately (liquid) Skin: Water flush promptly (liquid) Breathing: Respiratory support Swallow: Medical attention immediately (liquid) NIOSH KH7525000
    • Exposure Routes:

      inhalation, skin absorption (liquid), ingestion (liquid), skin and/or eye contact NIOSH KH7525000
    • Symptoms:

      Incoordination, inebriation; abdominal cramps; cardiac arrhythmias, cardiac arrest; liver, kidney damage NIOSH KH7525000
    • Target Organs:

      Liver, kidneys, respiratory system, cardiovascular system, central nervous system NIOSH KH7525000
    • Incompatibility:

      Chemically-active metals such as sodium, potassium, calcium, powdered aluminum, zinc & magnesium; oxidizers; water or steam [Note: Reacts with water to form hydrochloric acid.] NIOSH KH7525000
    • Personal Protection:

      Skin: Prevent skin contact (liquid) Eyes: Prevent eye contact (liquid) Wash skin: No recommendation Remove: When wet (flammable) Change: No recommendation NIOSH KH7525000
    • Exposure Limits:

      NIOSH REL : Handle with caution in the workplace. See Appendix C (Chloroethanes) OSHA PEL : TWA 1000 ppm (2600 mg/m 3 ) NIOSH KH7525000
    • Chemical Class:

      The simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling po int 12??C), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in t; he pr oduction of tetraethyllead. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47554
      The simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling po int 12<degree/>C), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in t he production of tetraethyllead. ChEBI CHEBI:47554
      The simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling po int 12degreeC), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in the production of tetraethyllead. ChEBI CHEBI:47554
  • Gas Chromatography
    • Retention Index (Kovats):

      445 (estimated with error: 72) NIST Spectra mainlib_19016, replib_114950, replib_34545
      441 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 75003; Active phase: OV-1; Phase thickness: 0.96 um; Data type: Kovats RI; Authors: Villalobos, R., A window diagram for key component analysis in on-line gas chromatography, J. Hi. Res. Chromatogr., 18, 1995, 343-347.) NIST Spectra nist ri
      431 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 75003; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 75003; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 75003; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      416 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 75003; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 80 C; CAS no: 75003; Active phase: Squalane; Carrier gas: N2; Substrate: Chezasorb AW-HMDS; Data type: Kovats RI; Authors: Pacakova, V.; Vojtechova, H.; Coufal, P., Reaction gas chromatography: study of the photodecomposition of halogenated hydrocarbons, Chromatographia, 25(7), 1988, 621-626.) NIST Spectra nist ri
      414 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 75003; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      415 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 75003; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      417 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 75003; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      427 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 75003; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri
      432 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 75003; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri
      668 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 75003; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.54 um; Data type: Kovats RI; Authors: Villalobos, R., A window diagram for key component analysis in on-line gas chromatography, J. Hi. Res. Chromatogr., 18, 1995, 343-347.) NIST Spectra nist ri
      661.08 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 75003; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      661.45 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 75003; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      661.48 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 75003; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      430 (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: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 75003; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75003; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 54(12), 1999, 1272-1279, In original 1272-1279., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75003; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Reciprocally Unambiguous Conformity Between GC Retention Indices and Boiling Points within Two- and Multidimensional Taxonomic Groups of Organic Compounds, J. Hi. Res. Chromatogr., 21(10), 1998, 565-568, In original 565-568., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75003; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75003; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri
      434 (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: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 75003; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      422 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 75003; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      426 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 75003; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      432 (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: 280 C; CAS no: 75003; Active phase: OV-101; Carrier gas: H2; Data type: Normal alkane RI; Authors: Dimov, N.; Milina, R., Precalculation of gas chromatographic retention indices of linear 1-halogenoalkanes, J. Chromatogr., 463, 1989, 159-164., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75003; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      429.5 (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: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 75003; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      447 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75003; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      446 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 36 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 240 C; CAS no: 75003; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Huang, C.; Liang, H.; Han, S., The analysis of organic compounds in waste water by gas extraction/thermal desorption/gas chromatography-mass spectrometry, Chin. J. Chromatogr., 14(6), 1996, 421-424.) NIST Spectra nist ri
      437 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 75003; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri
      455 (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: 75003; 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
      668 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 75003; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      423.96 (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: 75003; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R., Characterization of synthetic gasoline from the chloromethane-zeolite reaction, Energy Fuels, 6, 1992, 76-82.) NIST Spectra nist ri
      424.09 (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: 75003; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R., Characterization of synthetic gasoline from the chloromethane-zeolite reaction, Energy Fuels, 6, 1992, 76-82.) NIST Spectra nist ri
      424 (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: 75003; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 12.7±3.0 °C at 760 mmHg
Vapour Pressure: 1169.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.0±3.0 kJ/mol
Flash Point: -56.7±2.8 °C
Index of Refraction: 1.362
Molar Refractivity: 16.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.64
ACD/KOC (pH 5.5): 176.22
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.64
ACD/KOC (pH 7.4): 176.22
Polar Surface Area: 0 Å2
Polarizability: 6.4±0.5 10-24cm3
Surface Tension: 18.0±3.0 dyne/cm
Molar Volume: 72.9±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) =  1.58
    Log Kow (Exper. database match) =  1.43
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  37.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -111.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -138.7 deg C
    BP  (exp database):  12.3 deg C
    VP  (exp database):  1.01E+03 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8218
       log Kow used: 1.43 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6710 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8192 mg/L
    Wat Sol (Exper. database match) =  6710.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-002  atm-m3/mole
   Group Method:   9.09E-003  atm-m3/mole
   Exper Database: 1.11E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.851E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (exp database)
  Log Kaw used:  -0.343  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6054
   Biowin2 (Non-Linear Model)     :   0.5597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8834  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5711
   Biowin6 (MITI Non-Linear Model):   0.6161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7678
 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):  1.35E+005 Pa (1.01E+003 mm Hg)
  Log Koa (Koawin est  ): 1.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-011 
       Octanol/air (Koa) model:  1.46E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-010 
       Mackay model           :  1.78E-009 
       Octanol/air (Koa) model:  1.16E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4039 E-12 cm3/molecule-sec
      Half-Life =    26.483 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.170E-011  L/mol-sec
  Kb Half-Life at pH 8: 1.877E+009  years  
  Kb Half-Life at pH 7: 1.877E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.401 (BCF = 2.518)
       log Kow used: 1.43 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0111 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      0.862  hours   (51.72 min)
    Half-Life from Model Lake :      76.76  hours   (3.198 days)

 Removal In Wastewater Treatment:
    Total removal:              81.34  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.60  percent
    Total to Air:               80.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       52              624          1000       
   Water     44.5            360          1000       
   Soil      3.38            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 141 hr




                    

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