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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