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CAS Number: 68296-27-5
SMILES : COc1c(cc(cc1)C2C3COC(C3CO2)c4cc5c(cc4)OCO5)OC
CHEM :
MOL FOR: C21 H22 O6
MOL WT : 370.41
------------------------------ 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) = 3.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 462.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.83E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.11E-007 (Modified Grain method)
Subcooled liquid VP: 2.36E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.15E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 11.89
log Kow used: 3.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.25666 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-014 atm-m3/mole (1.55E-009 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: 1.570E-010 atm-m3/mole (1.591E-005 Pa-m3/mole)
VP: 3.83E-009 mm Hg (source: MPBPVP)
WS: 11.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.04 (KowWin est)
Log Kaw used: -12.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.244
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4041
Biowin2 (Non-Linear Model) : 0.4709
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1308 (months )
Biowin4 (Primary Survey Model) : 3.6023 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5087
Biowin6 (MITI Non-Linear Model): 0.2049
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0870
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): 3.15E-005 Pa (2.36E-007 mm Hg)
Log Koa (Koawin est ): 15.244
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0953
Octanol/air (Koa) model: 431
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.775
Mackay model : 0.884
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.1250 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.002 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.83 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.637E+004 L/kg (MCI method)
Log Koc: 4.421 (MCI method)
Koc : 344.6 L/kg (Kow method)
Log Koc: 2.537 (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 = 1.670 (BCF = 46.82 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1114 days (HL = 0.7737 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.928 (BCF = 84.73)
Log BAF Arnot-Gobas method (upper trophic) = 1.928 (BAF = 84.73)
log Kow used: 3.04 (estimated)
Volatilization from Water:
Henry LC: 1.53E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.365E+010 hours (3.069E+009 days)
Half-Life from Model Lake : 8.034E+011 hours (3.348E+010 days)
Removal In Wastewater Treatment:
Total removal: 6.04 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.92 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 3.71e-007 2 1000
Water 6.84 1.44e+003 1000
Soil 79.5 2.88e+003 1000
Sediment 13.7 1.3e+004 0
Persistence Time: 3.31e+003 hr