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CAS Num: 003230-94-2
SMILES : O=C(O)C(N(H)(H)(H)OC(=O)C(N)CC(=O)O)CCCN
CHEM : L-Aspartic acid, compd. with L-ornithine (1:1)
MOL FOR: C9 H19 N3 O6
MOL WT : 265.27
------------------------------ 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) = -8.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 618.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 324.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.34E-012 (Modified Grain method)
Subcooled liquid VP: 2.41E-011 mm Hg (25 deg C, Mod-Grain method)
: 3.21E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -8.64 (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
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.45E-030 atm-m3/mole (3.50E-025 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: 3.525E-021 atm-m3/mole (3.572E-016 Pa-m3/mole)
VP: 1.01E-014 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -8.64 (KowWin est)
Log Kaw used: -27.851 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.211
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0743
Biowin2 (Non-Linear Model) : 0.9398
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3911 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3227 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4389
Biowin6 (MITI Non-Linear Model): 0.1599
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8988
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): 3.21E-009 Pa (2.41E-011 mm Hg)
Log Koa (Koawin est ): 19.211
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 934
Octanol/air (Koa) model: 3.99E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 80.9349 E-12 cm3/molecule-sec
Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.586 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 12.59 L/kg (MCI method)
Log Koc: 1.100 (MCI method)
Koc : 1.208E-005 L/kg (Kow method)
Log Koc: -4.918 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.776E+000 L/mol-sec
Kb Half-Life at pH 8: 4.516 days
Kb Half-Life at pH 7: 45.163 days
(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) = -3.5857 days (HL = 0.0002596 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -8.64 (estimated)
Volatilization from Water:
Henry LC: 3.45E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.764E+026 hours (1.152E+025 days)
Half-Life from Model Lake : 3.015E+027 hours (1.256E+026 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 1.1e-017 3.17 1000
Water 27.2 208 1000
Soil 72.7 416 1000
Sediment 0.0599 1.87e+003 0
Persistence Time: 419 hr