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CAS Num: 000579-93-1
SMILES : O=C(c2ccccc2)Nc1c(cccc1)C(=O)O
CHEM : 2-(BENZOYLAMINO)-BENZOIC ACID
MOL FOR: C14 H11 N1 O3
MOL WT : 241.25
------------------------------ 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) = 3.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 460.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.37E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.82E-007 (Modified Grain method)
Subcooled liquid VP: 2.63E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.51E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 22.61
log Kow used: 3.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 152.18 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.46E-014 atm-m3/mole (2.49E-009 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.135E-011 atm-m3/mole (6.217E-006 Pa-m3/mole)
VP: 4.37E-009 mm Hg (source: MPBPVP)
WS: 22.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.59 (KowWin est)
Log Kaw used: -11.998 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.588
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1478
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7217 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7177 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5720
Biowin6 (MITI Non-Linear Model): 0.4933
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1069
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): 3.51E-005 Pa (2.63E-007 mm Hg)
Log Koa (Koawin est ): 15.588
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0856
Octanol/air (Koa) model: 951
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.756
Mackay model : 0.873
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.8949 E-12 cm3/molecule-sec
Half-Life = 1.551 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.615 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.814 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 23.63 L/kg (MCI method)
Log Koc: 1.373 (MCI method)
Koc : 77.73 L/kg (Kow method)
Log Koc: 1.891 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7081 days (HL = 0.1958 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.839 (BCF = 69.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.839 (BAF = 69.07)
log Kow used: 3.59 (estimated)
Volatilization from Water:
Henry LC: 2.46E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.697E+010 hours (1.54E+009 days)
Half-Life from Model Lake : 4.033E+011 hours (1.68E+010 days)
Removal In Wastewater Treatment:
Total removal: 15.25 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.04 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 1.38e-006 37.2 1000
Water 27.7 900 1000
Soil 72.2 1.8e+003 1000
Sediment 0.0839 8.1e+003 0
Persistence Time: 1.3e+003 hr