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CAS Number: 81558-03-4
SMILES : COc1c2c(cc3c1OCO3)C=CC(=O)O2
CHEM :
MOL FOR: C11 H8 O5
MOL WT : 220.18
------------------------------ 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) = 1.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 368.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.3E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000707 (Modified Grain method)
Subcooled liquid VP: 4.86E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00649 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1324
log Kow used: 1.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39.733 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.78E-010 atm-m3/mole (4.84E-005 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: 1.160E-009 atm-m3/mole (1.175E-004 Pa-m3/mole)
VP: 5.3E-006 mm Hg (source: MPBPVP)
WS: 1.32E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.66 (KowWin est)
Log Kaw used: -7.709 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.369
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2126
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6784 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9904 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0273
Biowin6 (MITI Non-Linear Model): 0.9533
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0999
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00648 Pa (4.86E-005 mm Hg)
Log Koa (Koawin est ): 9.369
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000463
Octanol/air (Koa) model: 0.000574
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0164
Mackay model : 0.0357
Octanol/air (Koa) model: 0.0439
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 155.9615 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.823 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.0261 (Junge-Pankow, Mackay avg)
0.0439 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 101.5 L/kg (MCI method)
Log Koc: 2.007 (MCI method)
Koc : 77.54 L/kg (Kow method)
Log Koc: 1.890 (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 = 0.759 (BCF = 5.746 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6863 days (HL = 0.02059 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.422 (BCF = 2.645)
Log BAF Arnot-Gobas method (upper trophic) = 0.422 (BAF = 2.645)
log Kow used: 1.66 (estimated)
Volatilization from Water:
Henry LC: 4.78E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.818E+006 hours (7.573E+004 days)
Half-Life from Model Lake : 1.983E+007 hours (8.261E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 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 0.00392 1.46 1000
Water 17.5 900 1000
Soil 82.3 1.8e+003 1000
Sediment 0.119 8.1e+003 0
Persistence Time: 1.55e+003 hr