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CAS Num: 002719-08-6
SMILES : O=C(Nc(c(ccc1)C(=O)OC)c1)C
CHEM : Benzoic acid, 2-(acetylamino)-, methyl ester
MOL FOR: C10 H11 N1 O3
MOL WT : 193.20
------------------------------ 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) = 1.73
Log Kow (Exper. database match) = 1.65
Exper. Ref: POMONA (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 355.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 126.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.6E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00128 (Modified Grain method)
Subcooled liquid VP: 9.87E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0132 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1847
log Kow used: 1.65 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15929 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.98E-011 atm-m3/mole (4.03E-006 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: 1.321E-009 atm-m3/mole (1.339E-004 Pa-m3/mole)
VP: 9.6E-006 mm Hg (source: MPBPVP)
WS: 1.85E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.65 (exp database)
Log Kaw used: -8.789 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.439
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0399
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8582 (weeks )
Biowin4 (Primary Survey Model) : 4.0034 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6414
Biowin6 (MITI Non-Linear Model): 0.6899
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1008
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): 0.0132 Pa (9.87E-005 mm Hg)
Log Koa (Koawin est ): 10.439
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000228
Octanol/air (Koa) model: 0.00675
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00817
Mackay model : 0.0179
Octanol/air (Koa) model: 0.35
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.3087 E-12 cm3/molecule-sec
Half-Life = 2.482 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.789 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.013 (Junge-Pankow, Mackay avg)
0.35 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.51 L/kg (MCI method)
Log Koc: 1.218 (MCI method)
Koc : 55.82 L/kg (Kow method)
Log Koc: 1.747 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
Kb Half-Life at pH 8: 200.670 days
Kb Half-Life at pH 7: 5.494 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.756 (BCF = 5.697 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7531 days (HL = 0.01765 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.391 (BCF = 2.461)
Log BAF Arnot-Gobas method (upper trophic) = 0.391 (BAF = 2.461)
log Kow used: 1.65 (expkow database)
Volatilization from Water:
Henry LC: 3.98E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.045E+007 hours (8.52E+005 days)
Half-Life from Model Lake : 2.231E+008 hours (9.294E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.93 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 0.000825 59.6 1000
Water 27.7 360 1000
Soil 72.2 720 1000
Sediment 0.07 3.24e+003 0
Persistence Time: 664 hr