This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000087-25-2
SMILES : O=C(OCC)c(c(N)ccc1)c1
CHEM : Benzoic acid, 2-amino-, ethyl 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) = 2.76
Log Kow (Exper. database match) = 2.57
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 279.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0103 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.37 (Mean VP of Antoine & Grain methods)
MP (exp database): 13 deg C
BP (exp database): 268 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 413.6
log Kow used: 2.57 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1811.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.63E-008 atm-m3/mole (1.65E-003 Pa-m3/mole)
Group Method: 9.96E-009 atm-m3/mole (1.01E-003 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: 5.413E-006 atm-m3/mole (5.485E-001 Pa-m3/mole)
VP: 0.0103 mm Hg (source: MPBPVP)
WS: 414 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.57 (exp database)
Log Kaw used: -6.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.746
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) : 0.4894
Biowin6 (MITI Non-Linear Model): 0.4765
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2948
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): 1.4 Pa (0.0105 mm Hg)
Log Koa (Koawin est ): 8.746
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E-006
Octanol/air (Koa) model: 0.000137
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.74E-005
Mackay model : 0.000171
Octanol/air (Koa) model: 0.0108
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.4601 E-12 cm3/molecule-sec
Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.520 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000124 (Junge-Pankow, Mackay avg)
0.0108 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 60.18 L/kg (MCI method)
Log Koc: 1.779 (MCI method)
Koc : 181.7 L/kg (Kow method)
Log Koc: 2.259 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
Kb Half-Life at pH 8: 212.462 days
Kb Half-Life at pH 7: 5.817 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.363 (BCF = 23.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3132 days (HL = 0.04862 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.097 (BCF = 12.5)
Log BAF Arnot-Gobas method (upper trophic) = 1.097 (BAF = 12.5)
log Kow used: 2.57 (expkow database)
Volatilization from Water:
Henry LC: 9.96E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.555E+004 hours (3148 days)
Half-Life from Model Lake : 8.243E+005 hours (3.435E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.21 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 0.147 7.04 1000
Water 22.9 360 1000
Soil 76.9 720 1000
Sediment 0.0984 3.24e+003 0
Persistence Time: 637 hr