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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)


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

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