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CAS Num: 022839-47-0
SMILES : O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O
CHEM : L-Phenylalanine, N-L-a-aspartyl-, 1-methyl ester
MOL FOR: C14 H18 N2 O5
MOL WT : 294.31
------------------------------ 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) = 0.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 522.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 310.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.84E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.79E-009 (Modified Grain method)
MP (exp database): 246.5 deg C
Subcooled liquid VP: 7.2E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.6E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 564.7
log Kow used: 0.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines-acid
Esters-acid
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.53E-018 atm-m3/mole (2.57E-013 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: 1.948E-014 atm-m3/mole (1.973E-009 Pa-m3/mole)
VP: 2.84E-011 mm Hg (source: MPBPVP)
WS: 565 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.07 (KowWin est)
Log Kaw used: -15.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.055
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4010
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9710 (weeks )
Biowin4 (Primary Survey Model) : 4.2227 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4553
Biowin6 (MITI Non-Linear Model): 0.2567
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0381
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): 9.6E-007 Pa (7.2E-009 mm Hg)
Log Koa (Koawin est ): 16.055
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.12
Octanol/air (Koa) model: 2.79E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.991
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.6400 E-12 cm3/molecule-sec
Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.307 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 25.34 L/kg (MCI method)
Log Koc: 1.404 (MCI method)
Koc : 1.206 L/kg (Kow method)
Log Koc: 0.081 (Kow method)
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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8094 days (HL = 0.001551 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9156)
Log BAF Arnot-Gobas method (upper trophic) = -0.038 (BAF = 0.9156)
log Kow used: 0.07 (estimated)
Volatilization from Water:
Henry LC: 2.53E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.97E+014 hours (1.654E+013 days)
Half-Life from Model Lake : 4.331E+015 hours (1.805E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.46e-009 4.61 1000
Water 25.3 360 1000
Soil 74.6 720 1000
Sediment 0.0731 3.24e+003 0
Persistence Time: 686 hr