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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

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