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CAS Number: 61301-33-5
SMILES : O1c4c(OC1)c(OC)c3c2c(OC)c5OCOc5cc2CC(C)C(C)Cc3c4
CHEM :
MOL FOR: C22 H24 O6
MOL WT : 384.43
------------------------------ 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) = 6.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 494.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 209.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.21E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.61E-008 (Modified Grain method)
Subcooled liquid VP: 3.86E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.15E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0004255
log Kow used: 6.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.2227e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.26E-012 atm-m3/mole (3.30E-007 Pa-m3/mole)
Group Method: 4.45E-002 atm-m3/mole (4.51E+003 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: 5.005E-007 atm-m3/mole (5.071E-002 Pa-m3/mole)
VP: 4.21E-010 mm Hg (source: MPBPVP)
WS: 0.000425 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.84 (KowWin est)
Log Kaw used: -9.875 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.715
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4653
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8512 (months )
Biowin4 (Primary Survey Model) : 3.6188 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7109
Biowin6 (MITI Non-Linear Model): 0.4126
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9903
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): 5.15E-006 Pa (3.86E-008 mm Hg)
Log Koa (Koawin est ): 16.715
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.583
Octanol/air (Koa) model: 1.27E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.955
Mackay model : 0.979
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 214.5370 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.598 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.967 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.19E+006 L/kg (MCI method)
Log Koc: 6.341 (MCI method)
Koc : 6.612E+004 L/kg (Kow method)
Log Koc: 4.820 (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 = 4.181 (BCF = 1.519e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3629 days (HL = 0.4336 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.874 (BCF = 74.89)
Log BAF Arnot-Gobas method (upper trophic) = 1.900 (BAF = 79.41)
log Kow used: 6.84 (estimated)
Volatilization from Water:
Henry LC: 0.0445 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.027 hours
Half-Life from Model Lake : 186.5 hours (7.771 days)
Removal In Wastewater Treatment:
Total removal: 94.42 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 89.44 percent
Total to Air: 4.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0147 1.2 1000
Water 1.68 1.44e+003 1000
Soil 34.5 2.88e+003 1000
Sediment 63.8 1.3e+004 0
Persistence Time: 4.15e+003 hr