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CAS Number: 74-11-3
SMILES : O=C(O)c(ccc(c1)CL)c1
CHEM : Benzoic acid, 4-chloro-
MOL FOR: C7 H5 CL1 O2
MOL WT : 156.57
------------------------------ 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) = 2.52
Log Kow (Exper. database match) = 2.65
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 276.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.92E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0039 (Modified Grain method)
MP (exp database): 243 deg C
Subcooled liquid VP: 0.00671 mm Hg (25 deg C, Mod-Grain method)
: 0.895 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 387.1
log Kow used: 2.65 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 72 mg/L (25 deg C)
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 388.65 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.03E-008 atm-m3/mole (8.14E-003 Pa-m3/mole)
Group Method: 3.88E-008 atm-m3/mole (3.93E-003 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: 1.554E-008 atm-m3/mole (1.575E-003 Pa-m3/mole)
VP: 2.92E-005 mm Hg (source: MPBPVP)
WS: 387 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.65 (exp database)
Log Kaw used: -5.484 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.134
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6674
Biowin2 (Non-Linear Model) : 0.7672
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7344 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4643 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6624
Biowin6 (MITI Non-Linear Model): 0.6708
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3177
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): 0.895 Pa (0.00671 mm Hg)
Log Koa (Koawin est ): 8.134
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.35E-006
Octanol/air (Koa) model: 3.34E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000121
Mackay model : 0.000268
Octanol/air (Koa) model: 0.00267
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.0279 E-12 cm3/molecule-sec
Half-Life = 10.406 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000195 (Junge-Pankow, Mackay avg)
0.00267 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 26.56 L/kg (MCI method)
Log Koc: 1.424 (MCI method)
Koc : 41.83 L/kg (Kow method)
Log Koc: 1.622 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1085 days (HL = 0.779 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.618 (BCF = 41.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.618 (BAF = 41.49)
log Kow used: 2.65 (expkow database)
Volatilization from Water:
Henry LC: 3.88E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.888E+004 hours (786.8 days)
Half-Life from Model Lake : 2.061E+005 hours (8587 days)
Removal In Wastewater Treatment:
Total removal: 3.60 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.50 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 0.367 250 1000
Water 27.5 900 1000
Soil 72 1.8e+003 1000
Sediment 0.0872 8.1e+003 0
Persistence Time: 1.23e+003 hr