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CAS Number: 73520-83-9
SMILES : COc1c(cc2c(c1O)C3C(CO2)c4cc5c(cc4O3)OCO5)O
CHEM :
MOL FOR: C17 H14 O7
MOL WT : 330.30
------------------------------ 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) = 2.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.54E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 4.73E-009 (Modified Grain method)
Subcooled liquid VP: 2.63E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.51E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 46.86
log Kow used: 2.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.3574 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.43E-019 atm-m3/mole (2.46E-014 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: 3.283E-013 atm-m3/mole (3.327E-008 Pa-m3/mole)
VP: 3.54E-011 mm Hg (source: MPBPVP)
WS: 46.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.62 (KowWin est)
Log Kaw used: -17.003 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.623
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5361
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2166 (months )
Biowin4 (Primary Survey Model) : 3.7676 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8791
Biowin6 (MITI Non-Linear Model): 0.8764
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2334
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): 3.51E-007 Pa (2.63E-009 mm Hg)
Log Koa (Koawin est ): 19.623
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.56
Octanol/air (Koa) model: 1.03E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 224.9660 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.571 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.354E+005 L/kg (MCI method)
Log Koc: 5.131 (MCI method)
Koc : 660.4 L/kg (Kow method)
Log Koc: 2.820 (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 = 1.397 (BCF = 24.96 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.3222 days (HL = 0.0004763 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.588 (BCF = 3.874)
Log BAF Arnot-Gobas method (upper trophic) = 0.588 (BAF = 3.874)
log Kow used: 2.62 (estimated)
Volatilization from Water:
Henry LC: 2.43E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.379E+015 hours (1.825E+014 days)
Half-Life from Model Lake : 4.777E+016 hours (1.99E+015 days)
Removal In Wastewater Treatment:
Total removal: 3.49 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.38 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 3.45e-010 1.14 1000
Water 3.94 1.44e+003 1000
Soil 60.5 2.88e+003 1000
Sediment 35.5 1.3e+004 0
Persistence Time: 4.34e+003 hr