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CAS Num: 041270-80-8

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

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

MOL FOR: C9 H9 N1 O3

MOL WT : 179.18

------------------------------ 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) = 2.32

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

Boiling Pt (deg C): 344.72 (Adapted Stein & Brown method)

Melting Pt (deg C): 123.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.86E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00248 (Modified Grain method)

Subcooled liquid VP: 0.000176 mm Hg (25 deg C, Mod-Grain method)

: 0.0235 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 579

log Kow used: 2.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7032.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.44E-011 atm-m3/mole (5.52E-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: 7.574E-009 atm-m3/mole (7.674E-004 Pa-m3/mole)

VP: 1.86E-005 mm Hg (source: MPBPVP)

WS: 579 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.32 (KowWin est)

Log Kaw used: -8.653 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.973

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0466

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8892 (weeks )

Biowin4 (Primary Survey Model) : 4.0236 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6827

Biowin6 (MITI Non-Linear Model): 0.7659

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0212

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): 0.0235 Pa (0.000176 mm Hg)

Log Koa (Koawin est ): 10.973

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

Mackay model : 0.000128

Octanol/air (Koa) model: 0.0231

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0046

Mackay model : 0.0101

Octanol/air (Koa) model: 0.649

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.9226 E-12 cm3/molecule-sec

Half-Life = 0.768 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.219 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00736 (Junge-Pankow, Mackay avg)

0.649 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 77.96 L/kg (Kow method)

Log Koc: 1.892 (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 = 1.198 (BCF = 15.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7560 days (HL = 0.01754 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.702 (BCF = 5.034)

Log BAF Arnot-Gobas method (upper trophic) = 0.702 (BAF = 5.034)

log Kow used: 2.32 (estimated)

Volatilization from Water:

Henry LC: 5.44E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.441E+007 hours (6.003E+005 days)

Half-Life from Model Lake : 1.572E+008 hours (6.548E+006 days)

Removal In Wastewater Treatment:

Total removal: 2.68 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.58 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 0.00116 18.4 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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