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CAS Number: 98243-83-5
SMILES : O=C(N(c1c(cccc1C)C)C(C(=O)OC)C)Cc2ccccc2
CHEM : methyl (2R)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
MOL FOR: C20 H23 N1 O3
MOL WT : 325.41
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.69
Log Kow (Exper. database match) = 3.40
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 438.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 166.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.92E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.89E-005 (Modified Grain method)
MP (exp database): 79 deg C
VP (exp database): 1.00E-05 mm Hg (1.33E-003 Pa) at 25 deg C
Subcooled liquid VP: 3.42E-005 mm Hg (25 deg C, exp database VP )
: 0.00456 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.86
log Kow used: 3.40 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 37 mg/L (25 deg C)
Exper. Ref: SHIU,WY ET AL. (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.2404 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.84E-010 atm-m3/mole (7.94E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.16E-07 atm-m3/mole (1.18E-002 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: 1.151E-008 atm-m3/mole (1.167E-003 Pa-m3/mole)
VP: 2.92E-007 mm Hg (source: MPBPVP)
WS: 10.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (exp database)
Log Kaw used: -5.324 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.724
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2691
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3635 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6119 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2575
Biowin6 (MITI Non-Linear Model): 0.1047
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2955
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): 0.00456 Pa (3.42E-005 mm Hg)
Log Koa (Koawin est ): 8.724
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000658
Octanol/air (Koa) model: 0.00013
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0232
Mackay model : 0.05
Octanol/air (Koa) model: 0.0103
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.3268 E-12 cm3/molecule-sec
Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.697 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0366 (Junge-Pankow, Mackay avg)
0.0103 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3233 L/kg (MCI method)
Log Koc: 3.510 (MCI method)
Koc : 493.1 L/kg (Kow method)
Log Koc: 2.693 (Kow method)
Experimental Log Koc: 3.54 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec
Kb Half-Life at pH 8: 173.333 days
Kb Half-Life at pH 7: 4.746 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.910 (BCF = 81.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6876 days (HL = 0.02053 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.958 (BCF = 9.08)
Log BAF Arnot-Gobas method (upper trophic) = 0.958 (BAF = 9.08)
log Kow used: 3.40 (expkow database)
Volatilization from Water:
Henry LC: 1.16E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 9107 hours (379.4 days)
Half-Life from Model Lake : 9.95E+004 hours (4146 days)
Removal In Wastewater Treatment:
Total removal: 10.95 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.78 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.247 9.39 1000
Water 15.3 900 1000
Soil 81.6 1.8e+003 1000
Sediment 2.84 8.1e+003 0
Persistence Time: 1.26e+003 hr