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CAS Number: 110342-24-0
SMILES : C1C(NC(c2c1ncn2)(CCC(=O)O)C(=O)O)C(=O)O
CHEM :
MOL FOR: C11 H13 N3 O6
MOL WT : 283.24
------------------------------ 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) = -3.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 625.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 325.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.43E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 8.57E-013 (Modified Grain method)
Subcooled liquid VP: 1.59E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.11E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.9e+004
log Kow used: -3.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29925 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Imidazoles-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-022 atm-m3/mole (1.33E-017 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: 4.891E-020 atm-m3/mole (4.955E-015 Pa-m3/mole)
VP: 6.43E-015 mm Hg (source: MPBPVP)
WS: 4.9E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.01 (KowWin est)
Log Kaw used: -20.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.261
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8553
Biowin2 (Non-Linear Model) : 0.7068
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4045 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4171 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5777
Biowin6 (MITI Non-Linear Model): 0.1966
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1137
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): 2.12E-009 Pa (1.59E-011 mm Hg)
Log Koa (Koawin est ): 17.261
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E+003
Octanol/air (Koa) model: 4.48E+004
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 = 137.2438 E-12 cm3/molecule-sec
Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.935 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 : 683.7 L/kg (MCI method)
Log Koc: 2.835 (MCI method)
Koc : 0.07009 L/kg (Kow method)
Log Koc: -1.154 (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) = -1.1240 days (HL = 0.07517 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -3.01 (estimated)
Volatilization from Water:
Henry LC: 1.31E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.522E+018 hours (3.134E+017 days)
Half-Life from Model Lake : 8.206E+019 hours (3.419E+018 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 5.78e-010 1.87 1000
Water 18.5 208 1000
Soil 81.2 416 1000
Sediment 0.339 1.87e+003 0
Persistence Time: 464 hr