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CAS Number: 104-29-0
SMILES : c1cc(CL)ccc1OCC(O)CO
CHEM : Chlorphenesin
MOL FOR: C9 H11 CL1 O3
MOL WT : 202.64
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 327.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.7E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000494 (Modified Grain method)
MP (exp database): 78 deg C
Subcooled liquid VP: 1.18E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00158 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2204
log Kow used: 1.50 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+004 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996); less than
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27712 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.56E-010 atm-m3/mole (5.64E-005 Pa-m3/mole)
Group Method: 1.54E-012 atm-m3/mole (1.56E-007 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.476E-010 atm-m3/mole (4.535E-005 Pa-m3/mole)
VP: 3.7E-006 mm Hg (source: MPBPVP)
WS: 2.2E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.50 (KowWin est)
Log Kaw used: -7.643 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.143
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9180
Biowin2 (Non-Linear Model) : 0.9308
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8066 (weeks )
Biowin4 (Primary Survey Model) : 3.7261 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7140
Biowin6 (MITI Non-Linear Model): 0.7364
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3818
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): 0.00157 Pa (1.18E-005 mm Hg)
Log Koa (Koawin est ): 9.143
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00191
Octanol/air (Koa) model: 0.000341
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0644
Mackay model : 0.132
Octanol/air (Koa) model: 0.0266
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.8598 E-12 cm3/molecule-sec
Half-Life = 0.384 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.607 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0984 (Junge-Pankow, Mackay avg)
0.0266 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 9.724 L/kg (Kow method)
Log Koc: 0.988 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.404 (BCF = 2.533 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9142 days (HL = 0.1218 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.554 (BCF = 3.579)
Log BAF Arnot-Gobas method (upper trophic) = 0.554 (BAF = 3.579)
log Kow used: 1.50 (estimated)
Volatilization from Water:
Henry LC: 5.56E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.499E+006 hours (6.246E+004 days)
Half-Life from Model Lake : 1.635E+007 hours (6.814E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 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 0.0123 9.21 1000
Water 30.7 360 1000
Soil 69.3 720 1000
Sediment 0.069 3.24e+003 0
Persistence Time: 635 hr