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CAS Num: 000085-91-6

SMILES : O=C(OC)c(c(NC)ccc1)c1

CHEM : Benzoic acid, 2-(methylamino)-, methyl ester

MOL FOR: C9 H11 N1 O2

MOL WT : 165.19

------------------------------ 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) = 2.81

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 249.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 42.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0208 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.78 (Mean VP of Antoine & Grain methods)

MP (exp database): 19 deg C

BP (exp database): 255 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 257

log Kow used: 2.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2977.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.69E-008 atm-m3/mole (2.73E-003 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: 1.759E-005 atm-m3/mole (1.782E+000 Pa-m3/mole)

VP: 0.0208 mm Hg (source: MPBPVP)

WS: 257 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.81 (KowWin est)

Log Kaw used: -5.959 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.769

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6093

Biowin2 (Non-Linear Model) : 0.9446

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8394 (weeks )

Biowin4 (Primary Survey Model) : 3.7300 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4404

Biowin6 (MITI Non-Linear Model): 0.3766

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1893

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): 2.75 Pa (0.0206 mm Hg)

Log Koa (Koawin est ): 8.769

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.09E-006

Octanol/air (Koa) model: 0.000144

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.94E-005

Mackay model : 8.74E-005

Octanol/air (Koa) model: 0.0114

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.1874 E-12 cm3/molecule-sec

Half-Life = 0.704 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.451 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.34E-005 (Junge-Pankow, Mackay avg)

0.0114 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 38.6 L/kg (MCI method)

Log Koc: 1.587 (MCI method)

Koc : 234.6 L/kg (Kow method)

Log Koc: 2.370 (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 = 1.522 (BCF = 33.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0179 days (HL = 0.09596 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.387 (BCF = 24.4)

Log BAF Arnot-Gobas method (upper trophic) = 1.387 (BAF = 24.4)

log Kow used: 2.81 (estimated)

Volatilization from Water:

Henry LC: 2.69E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.798E+004 hours (1166 days)

Half-Life from Model Lake : 3.053E+005 hours (1.272E+004 days)

Removal In Wastewater Treatment:

Total removal: 4.37 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.25 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 0.386 16.9 1000

Water 25.2 360 1000

Soil 74.3 720 1000

Sediment 0.0866 3.24e+003 0

Persistence Time: 606 hr

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