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CAS Num: 000063-91-2
SMILES : O=C(O)C(N)Cc(cccc1)c1
CHEM : L-Phenylalanine
MOL FOR: C9 H11 N1 O2
MOL WT : 165.19
------------------------------ 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) = -1.28
Log Kow (Exper. database match) = -1.38
Exper. Ref: AVDEEF,A (1997)
Log Kow (Exper. database match) = -1.44
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 392.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 248.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.62E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.49E-005 (Modified Grain method)
MP (exp database): 186 dec deg C
Subcooled liquid VP: 1.26E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00168 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9357
log Kow used: -1.44 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.69e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 1.42e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 2.82e+004 mg/L (16 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3026.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.20E-010 atm-m3/mole (1.22E-005 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: 6.086E-012 atm-m3/mole (6.167E-007 Pa-m3/mole)
VP: 2.62E-007 mm Hg (source: MPBPVP)
WS: 9.36E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.44 (exp database)
Log Kaw used: -8.309 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.869
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0782
Biowin2 (Non-Linear Model) : 0.9918
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1703 (weeks )
Biowin4 (Primary Survey Model) : 3.9746 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3699
Biowin6 (MITI Non-Linear Model): 0.2656
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6535
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): 0.00168 Pa (1.26E-005 mm Hg)
Log Koa (Koawin est ): 6.869
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00179
Octanol/air (Koa) model: 1.82E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0606
Mackay model : 0.125
Octanol/air (Koa) model: 0.000145
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.1576 E-12 cm3/molecule-sec
Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.907 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0928 (Junge-Pankow, Mackay avg)
0.000145 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 54.05 L/kg (MCI method)
Log Koc: 1.733 (MCI method)
Koc : 0.2175 L/kg (Kow method)
Log Koc: -0.663 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6649 days (HL = 0.02163 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8948)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8948)
log Kow used: -1.44 (expkow database)
Volatilization from Water:
Henry LC: 1.2E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.271E+006 hours (2.613E+005 days)
Half-Life from Model Lake : 6.841E+007 hours (2.85E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.00231 5.81 1000
Water 21.6 360 1000
Soil 78.3 720 1000
Sediment 0.0875 3.24e+003 0
Persistence Time: 720 hr