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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

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