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CAS Num: 000065-85-0
SMILES : O=C(O)c(cccc1)c1
CHEM : Benzoic acid
MOL FOR: C7 H6 O2
MOL WT : 122.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.87
Log Kow (Exper. database match) = 1.87
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 249.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00298 (Modified Grain method)
VP (Pa, 25 deg C) : 0.397 (Modified Grain method)
MP (exp database): 122.4 deg C
BP (exp database): 249.2 deg C
VP (exp database): 7.00E-04 mm Hg (9.33E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.00643 mm Hg (25 deg C, exp database VP )
: 0.858 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2493
log Kow used: 1.87 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3400 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 3400 mg/L (18 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1491.2 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 : 1.08E-007 atm-m3/mole (1.10E-002 Pa-m3/mole)
Group Method: 4.55E-008 atm-m3/mole (4.62E-003 Pa-m3/mole)
Exper Database: 3.81E-08 atm-m3/mole (3.86E-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: 1.921E-007 atm-m3/mole (1.946E-002 Pa-m3/mole)
VP: 0.00298 mm Hg (source: MPBPVP)
WS: 2.49E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.87 (exp database)
Log Kaw used: -5.808 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.678
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9944
Biowin2 (Non-Linear Model) : 0.9959
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0392 (weeks )
Biowin4 (Primary Survey Model) : 3.6842 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7669
Biowin6 (MITI Non-Linear Model): 0.8855
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8427
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): 0.857 Pa (0.00643 mm Hg)
Log Koa (Koawin est ): 7.678
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.5E-006
Octanol/air (Koa) model: 1.17E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000126
Mackay model : 0.00028
Octanol/air (Koa) model: 0.000935
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.2420 E-12 cm3/molecule-sec
Half-Life = 8.612 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 103.345 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000203 (Junge-Pankow, Mackay avg)
0.000935 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.55 L/kg (MCI method)
Log Koc: 1.219 (MCI method)
Koc : 15.49 L/kg (Kow method)
Log Koc: 1.190 (Kow method)
Experimental Log Koc: 1.5 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9745 days (HL = 0.106 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.814 (BCF = 6.514)
Log BAF Arnot-Gobas method (upper trophic) = 0.814 (BAF = 6.514)
log Kow used: 1.87 (expkow database)
Volatilization from Water:
Henry LC: 3.81E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.698E+004 hours (707.6 days)
Half-Life from Model Lake : 1.854E+005 hours (7723 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 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 0.694 207 1000
Water 28.6 360 1000
Soil 70.6 720 1000
Sediment 0.0723 3.24e+003 0
Persistence Time: 621 hr