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CAS Num: 000133-18-6
SMILES : O=C(OCCc(cccc1)c1)c(c(N)ccc2)c2
CHEM : Benzoic acid, 2-amino-, 2-phenylethyl ester
MOL FOR: C15 H15 N1 O2
MOL WT : 241.29
------------------------------ 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) = 4.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 374.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 128.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.2E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000427 (Modified Grain method)
Subcooled liquid VP: 3.49E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00465 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.073
log Kow used: 4.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.7187 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 : 1.31E-009 atm-m3/mole (1.33E-004 Pa-m3/mole)
Group Method: 2.08E-010 atm-m3/mole (2.11E-005 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: 2.494E-007 atm-m3/mole (2.527E-002 Pa-m3/mole)
VP: 3.2E-006 mm Hg (source: MPBPVP)
WS: 4.07 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.46 (KowWin est)
Log Kaw used: -7.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.731
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7559
Biowin2 (Non-Linear Model) : 0.9842
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6184 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5566 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2480
Biowin6 (MITI Non-Linear Model): 0.1377
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0064
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): 0.00465 Pa (3.49E-005 mm Hg)
Log Koa (Koawin est ): 11.731
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000645
Octanol/air (Koa) model: 0.132
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0228
Mackay model : 0.049
Octanol/air (Koa) model: 0.914
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.6305 E-12 cm3/molecule-sec
Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.011 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0359 (Junge-Pankow, Mackay avg)
0.914 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2252 L/kg (MCI method)
Log Koc: 3.353 (MCI method)
Koc : 2018 L/kg (Kow method)
Log Koc: 3.305 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.656E-002 L/mol-sec
Kb Half-Life at pH 8: 172.299 days
Kb Half-Life at pH 7: 4.717 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.612 (BCF = 409.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0289 days (HL = 0.09355 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.602 (BCF = 40)
Log BAF Arnot-Gobas method (upper trophic) = 1.602 (BAF = 40)
log Kow used: 4.46 (estimated)
Volatilization from Water:
Henry LC: 2.08E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.372E+006 hours (1.822E+005 days)
Half-Life from Model Lake : 4.77E+007 hours (1.987E+006 days)
Removal In Wastewater Treatment:
Total removal: 53.91 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 53.40 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 0.00155 6.02 1000
Water 11.3 900 1000
Soil 87.2 1.8e+003 1000
Sediment 1.44 8.1e+003 0
Persistence Time: 1.85e+003 hr