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CAS Number: 2018-61-3

SMILES : O=C(NC(C(=O)O)Cc(cccc1)c1)C

CHEM : L-Phenylalanine, N-acetyl-

MOL FOR: C11 H13 N1 O3

MOL WT : 207.23

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 1.10

Log Kow (Exper. database match) = 0.93

Exper. Ref: GREEN,PG ET AL. (1991)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 404.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 163.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.99E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 2.65E-005 (Modified Grain method)

MP (exp database): 171-173 deg C

Subcooled liquid VP: 6.43E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000857 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 6450

log Kow used: 0.93 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0801e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides -acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.91E-013 atm-m3/mole (3.96E-008 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: 8.413E-012 atm-m3/mole (8.524E-007 Pa-m3/mole)

VP: 1.99E-007 mm Hg (source: MPBPVP)

WS: 6.45E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.93 (exp database)

Log Kaw used: -10.796 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.726

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1145

Biowin2 (Non-Linear Model) : 0.9969

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9988 (weeks )

Biowin4 (Primary Survey Model) : 4.0761 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3386

Biowin6 (MITI Non-Linear Model): 0.2610

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1712

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): 0.000857 Pa (6.43E-006 mm Hg)

Log Koa (Koawin est ): 11.726

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.0035

Octanol/air (Koa) model: 0.131

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.112

Mackay model : 0.219

Octanol/air (Koa) model: 0.913

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.4535 E-12 cm3/molecule-sec

Half-Life = 0.550 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.598 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.165 (Junge-Pankow, Mackay avg)

0.913 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 27.02 L/kg (MCI method)

Log Koc: 1.432 (MCI method)

Koc : 4.411 L/kg (Kow method)

Log Koc: 0.645 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8012 days (HL = 0.01581 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.089 (BCF = 1.228)

Log BAF Arnot-Gobas method (upper trophic) = 0.089 (BAF = 1.228)

log Kow used: 0.93 (expkow database)

Volatilization from Water:

Henry LC: 3.91E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.156E+009 hours (8.982E+007 days)

Half-Life from Model Lake : 2.352E+010 hours (9.798E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 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 9.24e-006 13.2 1000

Water 24.9 360 1000

Soil 75 720 1000

Sediment 0.0738 3.24e+003 0

Persistence Time: 689 hr

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