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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

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