ChemSpider 2D Image | Pentachlorophenol | C6HCl5O

Pentachlorophenol

  • Molecular FormulaC6HCl5O
  • Average mass266.336 Da
  • Monoisotopic mass263.847015 Da
  • ChemSpider ID967

More details:



Featured data source



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

87-86-5 [RN]
Dowicide G
PCP
Pentachlorophenol [BSI] [ISO] [ACD/IUPAC Name] [Wiki]
Pentachlorophénol [French] [ACD/IUPAC Name]
Pentachlorphenol [German] [ACD/IUPAC Name]
Permatox
Phenol, 2,3,4,5,6-pentachloro- [ACD/Index Name]
Woodtreat
[87-86-5]
More...

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

36594_RIEDEL [DBID]
40062_SUPELCO [DBID]
48555U_SUPELCO [DBID]
48692_SUPELCO [DBID]
48726U_SUPELCO [DBID]
AD 73 [DBID]
AI3-00134 [DBID]
BRN 1285380 [DBID]
C02575 [DBID]
c0326 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to white, crystalline solid with a benzene-like odor. [fungicide] NIOSH SM6300000
      odourless white or light brown powder or crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 50 mg kg-1, IPR-RAT LD50 56 mg kg-1, SCU-RAT LD50 100 mg kg-1, SKN-RAT LD50 105 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Danger Biosynth W-104003
      GHS06; GHS08; GHS09 Biosynth W-104003
      H301; H311; H315; H319; H330; H335; H351; H410 Biosynth W-104003
      IRRITANT Matrix Scientific 098437
      P260; P273; P280; P284; P301+P310; P305+P351+P338 Biosynth W-104003
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH SM6300000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH SM6300000
    • Symptoms:

      Irritation eyes, nose, throat; sneezing, cough; lassitude (weakness, exhaustion), anorexia, weight loss; sweating; headache, dizziness; nausea, vomiting; dyspnea (breathing difficulty), chest pain; hi gh fever; dermatitis NIOSH SM6300000
    • Target Organs:

      Eyes, skin, respiratory system, cardiovascular system, liver, kidneys, central nervous system NIOSH SM6300000
    • Incompatibility:

      Strong oxidizers, acids, alkalis NIOSH SM6300000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH SM6300000
    • Exposure Limits:

      NIOSH REL : TWA 0.5 mg/m 3 [skin] OSHA PEL : TWA 0.5 mg/m 3 [skin] NIOSH SM6300000
    • Drug Status:

      agricultural use Microsource [00330056]
  • Gas Chromatography
    • Retention Index (Kovats):

      1801 (estimated with error: 89) NIST Spectra mainlib_249497, replib_104250, replib_230790, replib_333391
      1752 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 87865; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1775 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 87865; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1720 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 87865; Active phase: SE-30; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 87865; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1743 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 180 C; CAS no: 87865; Active phase: SE-30; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      2821 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.35 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 87865; Active phase: FFAP; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 160 C; CAS no: 87865; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      2848 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 180 C; CAS no: 87865; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      2885 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 200 C; CAS no: 87865; Active phase: FFAP; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
    • Retention Index (Lee):

      295.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 87865; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
      296.78 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 87865; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      331.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 90 C; End T: 250 C; CAS no: 87865; Active phase: DB-5; Carrier gas: Helium; Data type: Lee RI; Authors: Viau, A.C.; Studak, S.M.; Karasek, F.W., Comparative analysis of hazardous compounds on flu-ash from municipal waste incineration by gas chromatography / mass spectrometry, Can. J. Chem., 62, 1984, 2140-2145.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1700 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 87865; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Yu, H.; Zazhi, J., Relationship between chromatogram retention index and toxicity of chlorinated phenols and chlorinated benzenes to Guppy, J. Enviropn. Health (Chinese), 22(6), 2005, 441-444.) NIST Spectra nist ri
      1751.3 (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(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 87865; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440., Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60(1)-15^ -> 140-25^ -> 280(4); CAS no: 87865; Active phase: HP-1; Carrier gas: He; Phase thickness: 25 um; Data type: Normal alkane RI; Authors: Amijee, M.; Cheung, J.; Wells, R.J., Direct on-column derivatisation in gas chromatography. III. On-column benzylation reagents and the development of 3,5-bis(trifluoromethyl)benzyl-dimethylphenylammonium fluoride, an efficient new on-column derivatisation reagent, J. Chromatogr. A, 738, 1996, 57-72.) NIST Spectra nist ri
      1731.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 87865; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1749 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 87865; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1744.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 87865; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      1748 (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: 3 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 3 min; CAS no: 87865; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Moeder, M.; Koeller, G.; Schrader, S., Using new structurally related additive schemes in the precalculation of gas chromatographic retention indices of polychlorinated hydroxybiphenyls on HP-5 stationary phase, J. Chromatogr. A, 1025, 2004, 227-236., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 87865; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
      1739.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 87865; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      1760 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 87865; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri
    • Retention Index (Linear):

      1731.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 87865; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1719 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 87865; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1753 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 87865; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1762 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 87865; Active phase: SE-30; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri
      1772 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 87865; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      1726 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 87865; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri
      1754 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 87865; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri
      2855 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 87865; Active phase: FFAP; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 315, 1984, 185-200.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 309.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 133.7±25.9 °C
Index of Refraction: 1.631
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 521.18
ACD/KOC (pH 5.5): 1723.39
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 10.30
ACD/KOC (pH 7.4): 34.04
Polar Surface Area: 20 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 147.6±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) =  4.74
    Log Kow (Exper. database match) =  5.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    MP  (exp database):  174 deg C
    BP  (exp database):  309.5 deg C
    VP  (exp database):  1.10E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00327 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.09
       log Kow used: 5.12 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  14 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.051 mg/L
    Wat Sol (Exper. database match) =  14.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-007  atm-m3/mole
   Group Method:   2.94E-007  atm-m3/mole
   Exper Database: 2.45E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (exp database)
  Log Kaw used:  -5.999  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1755
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6340  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6765  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0149
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0946
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.436 Pa (0.00327 mm Hg)
  Log Koa (Koawin est  ): 11.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-006 
       Octanol/air (Koa) model:  0.0323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000248 
       Mackay model           :  0.00055 
       Octanol/air (Koa) model:  0.721 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5505 E-12 cm3/molecule-sec
      Half-Life =    19.430 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 2.842 (BCF = 695.7)
       log Kow used: 5.12 (expkow database)

 Volatilization from Water:
    Henry LC:  2.45E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:   3.9E+004  hours   (1625 days)
    Half-Life from Model Lake : 4.256E+005  hours   (1.773E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0312          466          1000       
   Water     2.78            4.32e+003    1000       
   Soil      79.6            8.64e+003    1000       
   Sediment  17.6            3.89e+004    0          
     Persistence Time: 9.4e+003 hr




                    

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