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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