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CAS Number: 23205-42-7
SMILES : N1(C2OC(CO)C(O)C2O)C(=O)C=C(O)C=C1
CHEM :
MOL FOR: C10 H13 N1 O6
MOL WT : 243.22
------------------------------ 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) = -2.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 484.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.97E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.06E-010 (Modified Grain method)
Subcooled liquid VP: 6.43E-011 mm Hg (25 deg C, Mod-Grain method)
: 8.58E-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): 1e+006
log Kow used: -2.13 (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:
Acrylamides
Vinyl/Allyl Alcohols
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.07E-017 atm-m3/mole (1.09E-012 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: 2.551E-019 atm-m3/mole (2.584E-014 Pa-m3/mole)
VP: 7.97E-013 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: -2.13 (KowWin est)
Log Kaw used: -15.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.229
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1295
Biowin2 (Non-Linear Model) : 0.9640
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2387 (weeks )
Biowin4 (Primary Survey Model) : 4.2103 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8790
Biowin6 (MITI Non-Linear Model): 0.5737
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5052
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): 8.57E-009 Pa (6.43E-011 mm Hg)
Log Koa (Koawin est ): 13.229
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 350
Octanol/air (Koa) model: 4.16
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 122.2826 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.050 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec
Half-Life = 1.415 Days (at 7E11 mol/cm3)
Half-Life = 33.956 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.997 (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 : 0.06111 L/kg (Kow method)
Log Koc: -1.214 (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) = -3.3094 days (HL = 0.0004905 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: -2.13 (estimated)
Volatilization from Water:
Henry LC: 1.07E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.534E+013 hours (3.556E+012 days)
Half-Life from Model Lake : 9.309E+014 hours (3.879E+013 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 4.25e-006 1.98 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr