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CAS Num: 082185-41-9
SMILES : Nc2ccccc2C(=O)OCc1ccccc1
CHEM : Benzoic acid, 2-amino-, phenylmethyl ester
MOL FOR: C14 H13 N1 O2
MOL WT : 227.26
------------------------------ 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) = 3.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 362.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 120.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.47E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000995 (Modified Grain method)
Subcooled liquid VP: 6.62E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00882 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.75
log Kow used: 3.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 31.522 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.90E-010 atm-m3/mole (1.00E-004 Pa-m3/mole)
Group Method: 9.52E-011 atm-m3/mole (9.64E-006 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: 1.752E-007 atm-m3/mole (1.775E-002 Pa-m3/mole)
VP: 7.47E-006 mm Hg (source: MPBPVP)
WS: 12.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.97 (KowWin est)
Log Kaw used: -7.393 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.363
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7079
Biowin2 (Non-Linear Model) : 0.9771
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7242 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6453 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2403
Biowin6 (MITI Non-Linear Model): 0.1349
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0821
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): 0.00883 Pa (6.62E-005 mm Hg)
Log Koa (Koawin est ): 11.363
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00034
Octanol/air (Koa) model: 0.0566
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0121
Mackay model : 0.0265
Octanol/air (Koa) model: 0.819
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.1379 E-12 cm3/molecule-sec
Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.120 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0193 (Junge-Pankow, Mackay avg)
0.819 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1236 L/kg (MCI method)
Log Koc: 3.092 (MCI method)
Koc : 1081 L/kg (Kow method)
Log Koc: 3.034 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec
Kb Half-Life at pH 8: 63.443 days
Kb Half-Life at pH 7: 1.737 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.288 (BCF = 194.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3462 days (HL = 0.04507 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.292 (BCF = 19.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.292 (BAF = 19.57)
log Kow used: 3.97 (estimated)
Volatilization from Water:
Henry LC: 9.52E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.271E+006 hours (3.863E+005 days)
Half-Life from Model Lake : 1.011E+008 hours (4.214E+006 days)
Removal In Wastewater Treatment:
Total removal: 28.71 percent
Total biodegradation: 0.31 percent
Total sludge adsorption: 28.40 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 0.000714 6.24 1000
Water 11.7 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.804 8.1e+003 0
Persistence Time: 1.83e+003 hr