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CAS Number: 63409-16-5
SMILES : C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN
CHEM :
MOL FOR: C10 H18 N2 O6
MOL WT : 262.26
------------------------------ 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) = -3.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 502.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 307.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.59E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.12E-009 (Modified Grain method)
Subcooled liquid VP: 2.32E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.09E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.981e+004
log Kow used: -3.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4642e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.16E-021 atm-m3/mole (1.17E-016 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: 6.109E-017 atm-m3/mole (6.190E-012 Pa-m3/mole)
VP: 1.59E-011 mm Hg (source: MPBPVP)
WS: 8.98E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.18 (KowWin est)
Log Kaw used: -19.324 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.144
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1484
Biowin2 (Non-Linear Model) : 0.9687
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.7623 (days )
Biowin4 (Primary Survey Model) : 4.7126 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6877
Biowin6 (MITI Non-Linear Model): 0.4346
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.5492
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): 3.09E-006 Pa (2.32E-008 mm Hg)
Log Koa (Koawin est ): 16.144
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.97
Octanol/air (Koa) model: 3.42E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.972
Mackay model : 0.987
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 134.6323 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.953 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.98 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 506.7 L/kg (MCI method)
Log Koc: 2.705 (MCI method)
Koc : 0.02145 L/kg (Kow method)
Log Koc: -1.669 (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) = -1.4949 days (HL = 0.032 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: -3.18 (estimated)
Volatilization from Water:
Henry LC: 1.16E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.174E+017 hours (3.406E+016 days)
Half-Life from Model Lake : 8.917E+018 hours (3.715E+017 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 1.13e-011 1.91 1000
Water 21.2 55.9 1000
Soil 78.6 112 1000
Sediment 0.116 503 0
Persistence Time: 130 hr