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CAS Number: 86992-94-1
SMILES : COc1cc(cc(c1OC)OC)CC2(CC(OC2)O)Cc3cc4c(cc3)OCO4
CHEM :
MOL FOR: C22 H26 O7
MOL WT : 402.45
------------------------------ 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) = 3.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 506.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 215.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.08E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.44E-010 (Modified Grain method)
Subcooled liquid VP: 1.17E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.55E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 15.79
log Kow used: 3.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.57565 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.52E-018 atm-m3/mole (8.63E-013 Pa-m3/mole)
Group Method: 4.55E-010 atm-m3/mole (4.62E-005 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.622E-014 atm-m3/mole (3.670E-009 Pa-m3/mole)
VP: 1.08E-012 mm Hg (source: MPBPVP)
WS: 15.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.26 (KowWin est)
Log Kaw used: -15.458 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.718
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9523
Biowin2 (Non-Linear Model) : 0.9965
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8087 (months )
Biowin4 (Primary Survey Model) : 3.4819 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7238
Biowin6 (MITI Non-Linear Model): 0.4519
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0126
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): 1.56E-008 Pa (1.17E-010 mm Hg)
Log Koa (Koawin est ): 18.718
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 192
Octanol/air (Koa) model: 1.28E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 245.1086 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.524 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.388E+004 L/kg (MCI method)
Log Koc: 4.378 (MCI method)
Koc : 217.8 L/kg (Kow method)
Log Koc: 2.338 (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 = 1.817 (BCF = 65.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6042 days (HL = 0.2488 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.827 (BCF = 67.09)
Log BAF Arnot-Gobas method (upper trophic) = 1.827 (BAF = 67.09)
log Kow used: 3.26 (estimated)
Volatilization from Water:
Henry LC: 8.52E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.379E+014 hours (5.744E+012 days)
Half-Life from Model Lake : 1.504E+015 hours (6.266E+013 days)
Removal In Wastewater Treatment:
Total removal: 8.62 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.47 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 3.85e-007 1.05 1000
Water 6.97 1.44e+003 1000
Soil 80.4 2.88e+003 1000
Sediment 12.7 1.3e+004 0
Persistence Time: 3.27e+003 hr