This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
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