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CAS Number: 328-39-2
SMILES : O=C(O)C(N)CC(C)C
CHEM : DL-Leucine
MOL FOR: C6 H13 N1 O2
MOL WT : 131.18
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -1.59
Log Kow (Exper. database match) = -1.52
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 408.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 262.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.52E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 7.35E-007 (Modified Grain method)
MP (exp database): 293 deg C
Subcooled liquid VP: 5.28E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000704 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.538e+004
log Kow used: -1.52 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.15e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 1.18e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26857 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 : 3.49E-009 atm-m3/mole (3.54E-004 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: 6.195E-014 atm-m3/mole (6.277E-009 Pa-m3/mole)
VP: 5.52E-009 mm Hg (source: MPBPVP)
WS: 1.54E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.52 (exp database)
Log Kaw used: -6.846 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.326
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9116
Biowin2 (Non-Linear Model) : 0.9478
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2983 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0873 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4852
Biowin6 (MITI Non-Linear Model): 0.4645
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7353
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): 0.000704 Pa (5.28E-006 mm Hg)
Log Koa (Koawin est ): 5.326
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00426
Octanol/air (Koa) model: 5.2E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.133
Mackay model : 0.254
Octanol/air (Koa) model: 4.16E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.2976 E-12 cm3/molecule-sec
Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.034 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.194 (Junge-Pankow, Mackay avg)
4.16E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.353 L/kg (MCI method)
Log Koc: 0.866 (MCI method)
Koc : 0.1964 L/kg (Kow method)
Log Koc: -0.707 (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) = -1.4216 days (HL = 0.03788 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8949)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8949)
log Kow used: -1.52 (expkow database)
Volatilization from Water:
Henry LC: 3.49E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.921E+005 hours (8006 days)
Half-Life from Model Lake : 2.096E+006 hours (8.734E+004 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 0.166 6.07 1000
Water 30.6 208 1000
Soil 69.1 416 1000
Sediment 0.0615 1.87e+003 0
Persistence Time: 373 hr