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CAS Number: 43101-48-0
SMILES : O=C(OCC)C(N)CC(=O)OCC
CHEM : DL-Aspartic acid, diethyl ester
MOL FOR: C8 H15 N1 O4
MOL WT : 189.21
------------------------------ 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) = -0.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 227.05 (Adapted Stein & Brown method)
Melting Pt (deg C): -25.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0911 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.886e+005
log Kow used: -0.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.2636e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.00E-009 atm-m3/mole (2.03E-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: 3.294E-008 atm-m3/mole (3.337E-003 Pa-m3/mole)
VP: 0.0911 mm Hg (source: MPBPVP)
WS: 6.89E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.16 (KowWin est)
Log Kaw used: -7.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.927
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1597
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0859 (weeks )
Biowin4 (Primary Survey Model) : 4.0759 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9684
Biowin6 (MITI Non-Linear Model): 0.9478
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1101
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 11.4 Pa (0.0856 mm Hg)
Log Koa (Koawin est ): 6.927
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.63E-007
Octanol/air (Koa) model: 2.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.49E-006
Mackay model : 2.1E-005
Octanol/air (Koa) model: 0.000166
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.5589 E-12 cm3/molecule-sec
Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.067 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.53E-005 (Junge-Pankow, Mackay avg)
0.000166 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 4.826 L/kg (Kow method)
Log Koc: 0.684 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.056E-002 L/mol-sec
Kb Half-Life at pH 8: 132.459 days
Kb Half-Life at pH 7: 3.627 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.8135 days (HL = 0.001537 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9064)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9064)
log Kow used: -0.16 (estimated)
Volatilization from Water:
Henry LC: 2E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.027E+005 hours (1.678E+004 days)
Half-Life from Model Lake : 4.393E+006 hours (1.83E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0407 8.13 1000
Water 30.9 360 1000
Soil 69 720 1000
Sediment 0.0697 3.24e+003 0
Persistence Time: 622 hr