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CAS Number: 81489-64-7
SMILES : O=C2OC(C(OC(=O)c1cccnc1)=C2O)C(O)CO
CHEM :
MOL FOR: C12 H11 N1 O7
MOL WT : 281.22
------------------------------ 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) = -3.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 500.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 211.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.66E-011 (Modified Grain method)
Subcooled liquid VP: 1.93E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.57E-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: -3.23 (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:
Acrylates
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.87E-013 atm-m3/mole (6.96E-008 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: 7.401E-020 atm-m3/mole (7.499E-015 Pa-m3/mole)
VP: 2E-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: -3.23 (KowWin est)
Log Kaw used: -10.551 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.321
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2836
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1239 (weeks )
Biowin4 (Primary Survey Model) : 4.2695 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0570
Biowin6 (MITI Non-Linear Model): 0.9264
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.7370
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): 2.57E-009 Pa (1.93E-011 mm Hg)
Log Koa (Koawin est ): 7.321
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E+003
Octanol/air (Koa) model: 5.14E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.000411
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.9942 E-12 cm3/molecule-sec
Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.292 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.000411 (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 : 0.02295 L/kg (Kow method)
Log Koc: -1.639 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.898E-002 L/mol-sec
Kb Half-Life at pH 8: 163.788 days
Kb Half-Life at pH 7: 4.484 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) = -4.9480 days (HL = 1.127e-005 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: -3.23 (estimated)
Volatilization from Water:
Henry LC: 6.87E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.429E+009 hours (5.955E+007 days)
Half-Life from Model Lake : 1.559E+010 hours (6.496E+008 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 0.26 3.85 1000
Water 35.4 360 1000
Soil 64.3 720 1000
Sediment 0.0797 3.24e+003 0
Persistence Time: 466 hr