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CAS Number: 146830-09-3
SMILES : CCOC1C(C(CO1)Cc2cc3c(cc2)OCO3)Cc4cc5c(cc4)OCO5
CHEM :
MOL FOR: C22 H24 O6
MOL WT : 384.43
------------------------------ 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) = 5.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.48E-007 (Modified Grain method)
Subcooled liquid VP: 8.53E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.14E-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): 0.08189
log Kow used: 5.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0014897 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-013 atm-m3/mole (1.03E-008 Pa-m3/mole)
Group Method: 2.50E-006 atm-m3/mole (2.54E-001 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: 6.856E-009 atm-m3/mole (6.947E-004 Pa-m3/mole)
VP: 1.11E-009 mm Hg (source: MPBPVP)
WS: 0.0819 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.47 (KowWin est)
Log Kaw used: -11.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.850
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5068
Biowin2 (Non-Linear Model) : 0.6981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9501 (months )
Biowin4 (Primary Survey Model) : 3.4450 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4366
Biowin6 (MITI Non-Linear Model): 0.0950
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0778
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): 1.14E-005 Pa (8.53E-008 mm Hg)
Log Koa (Koawin est ): 16.850
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.264
Octanol/air (Koa) model: 1.74E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.905
Mackay model : 0.955
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 124.2481 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.033 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.93 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.908E+004 L/kg (MCI method)
Log Koc: 4.691 (MCI method)
Koc : 7610 L/kg (Kow method)
Log Koc: 3.881 (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 = 3.274 (BCF = 1880 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8502 days (HL = 7.083 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.380 (BCF = 2398)
Log BAF Arnot-Gobas method (upper trophic) = 3.589 (BAF = 3880)
log Kow used: 5.47 (estimated)
Volatilization from Water:
Henry LC: 1.02E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.125E+010 hours (4.689E+008 days)
Half-Life from Model Lake : 1.228E+011 hours (5.116E+009 days)
Removal In Wastewater Treatment:
Total removal: 87.89 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 87.15 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 5.78e-006 2.07 1000
Water 5.86 1.44e+003 1000
Soil 73.1 2.88e+003 1000
Sediment 21 1.3e+004 0
Persistence Time: 3.59e+003 hr