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CAS Number: 101751-71-7
SMILES : COc1cc(cc2c1OCO2)CC3C(COC3(=O))Cc4cc(c(c(c4)OC)OC)OC
CHEM :
MOL FOR: C23 H26 O8
MOL WT : 430.46
------------------------------ 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) = 3.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 550.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 236.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.22E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 9.62E-010 (Modified Grain method)
Subcooled liquid VP: 1.38E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.84E-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): 2.732
log Kow used: 3.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0014462 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.68E-014 atm-m3/mole (1.70E-009 Pa-m3/mole)
Group Method: 1.69E-007 atm-m3/mole (1.71E-002 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: 1.497E-012 atm-m3/mole (1.517E-007 Pa-m3/mole)
VP: 7.22E-012 mm Hg (source: MPBPVP)
WS: 2.73 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.35 (KowWin est)
Log Kaw used: -12.163 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.513
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6176
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8897 (months )
Biowin4 (Primary Survey Model) : 3.7813 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9341
Biowin6 (MITI Non-Linear Model): 0.7319
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9713
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): 1.84E-007 Pa (1.38E-009 mm Hg)
Log Koa (Koawin est ): 15.513
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 16.3
Octanol/air (Koa) model: 800
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 211.8730 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.606 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.325E+005 L/kg (MCI method)
Log Koc: 5.801 (MCI method)
Koc : 667.3 L/kg (Kow method)
Log Koc: 2.824 (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 = 1.876 (BCF = 75.24 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1998 days (HL = 0.06313 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.384 (BCF = 24.2)
Log BAF Arnot-Gobas method (upper trophic) = 1.384 (BAF = 24.2)
log Kow used: 3.35 (estimated)
Volatilization from Water:
Henry LC: 1.69E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7190 hours (299.6 days)
Half-Life from Model Lake : 7.861E+004 hours (3275 days)
Removal In Wastewater Treatment:
Total removal: 10.05 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.88 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0132 1.21 1000
Water 2.4 1.44e+003 1000
Soil 35.1 2.88e+003 1000
Sediment 62.5 1.3e+004 0
Persistence Time: 4.11e+003 hr