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CAS Number: 619-45-4
SMILES : O=C(OC)c(ccc(N)c1)c1
CHEM : Benzoic acid, 4-amino-, methyl ester
MOL FOR: C8 H9 N1 O2
MOL WT : 151.17
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.31
Log Kow (Exper. database match) = 1.37
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 263.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00193 (Modified Grain method)
VP (Pa, 25 deg C) : 0.257 (Modified Grain method)
MP (exp database): 110-111 deg C
Subcooled liquid VP: 0.0132 mm Hg (25 deg C, Mod-Grain method)
: 1.76 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5070
log Kow used: 1.37 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3820 mg/L (37 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5709 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-008 atm-m3/mole (1.24E-003 Pa-m3/mole)
Group Method: 7.39E-009 atm-m3/mole (7.48E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.572E-008 atm-m3/mole (7.672E-003 Pa-m3/mole)
VP: 0.00193 mm Hg (source: MPBPVP)
WS: 5.07E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.37 (exp database)
Log Kaw used: -6.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.669
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6160
Biowin2 (Non-Linear Model) : 0.9541
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8704 (weeks )
Biowin4 (Primary Survey Model) : 3.7502 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4817
Biowin6 (MITI Non-Linear Model): 0.4704
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2688
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): 1.76 Pa (0.0132 mm Hg)
Log Koa (Koawin est ): 7.669
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E-006
Octanol/air (Koa) model: 1.15E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.16E-005
Mackay model : 0.000136
Octanol/air (Koa) model: 0.000916
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.8020 E-12 cm3/molecule-sec
Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.688 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.9E-005 (Junge-Pankow, Mackay avg)
0.000916 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 32.36 L/kg (MCI method)
Log Koc: 1.510 (MCI method)
Koc : 39.42 L/kg (Kow method)
Log Koc: 1.596 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.540E-003 L/mol-sec
Kb Half-Life at pH 8: 8.648 years
Kb Half-Life at pH 7: 86.475 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.571 (BCF = 3.723 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6702 days (HL = 0.02137 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.283 (BCF = 1.919)
Log BAF Arnot-Gobas method (upper trophic) = 0.283 (BAF = 1.919)
log Kow used: 1.37 (expkow database)
Volatilization from Water:
Henry LC: 7.39E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.741E+004 hours (4059 days)
Half-Life from Model Lake : 1.063E+006 hours (4.428E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.121 7.38 1000
Water 25.4 360 1000
Soil 74.4 720 1000
Sediment 0.0806 3.24e+003 0
Persistence Time: 631 hr