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CAS Number: 112448-60-9
SMILES : CC(=O)OCC(Cc1cc2c(cc1)OCO2)C(Cc3cc4c(cc3)OCO4)CO
CHEM :
MOL FOR: C22 H24 O7
MOL WT : 400.43
------------------------------ 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) = 4.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 511.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 9.33E-011 (Modified Grain method)
Subcooled liquid VP: 8.06E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.07E-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): 0.8543
log Kow used: 4.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.018529 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-016 atm-m3/mole (2.36E-011 Pa-m3/mole)
Group Method: 7.92E-010 atm-m3/mole (8.02E-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: 4.317E-013 atm-m3/mole (4.374E-008 Pa-m3/mole)
VP: 7E-013 mm Hg (source: MPBPVP)
WS: 0.854 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.76 (KowWin est)
Log Kaw used: -14.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.781
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5268
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2323 (months )
Biowin4 (Primary Survey Model) : 3.7998 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7819
Biowin6 (MITI Non-Linear Model): 0.7909
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4373
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): 1.07E-008 Pa (8.06E-011 mm Hg)
Log Koa (Koawin est ): 18.781
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 279
Octanol/air (Koa) model: 1.48E+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 = 112.3767 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.142 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 : 9699 L/kg (MCI method)
Log Koc: 3.987 (MCI method)
Koc : 1559 L/kg (Kow method)
Log Koc: 3.193 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.587E-002 L/mol-sec
Kb Half-Life at pH 8: 121.782 days
Kb Half-Life at pH 7: 3.334 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.550 (BCF = 354.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6773 days (HL = 0.2102 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.945 (BCF = 88.11)
Log BAF Arnot-Gobas method (upper trophic) = 1.945 (BAF = 88.13)
log Kow used: 4.76 (estimated)
Volatilization from Water:
Henry LC: 7.92E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.479E+006 hours (6.164E+004 days)
Half-Life from Model Lake : 1.614E+007 hours (6.724E+005 days)
Removal In Wastewater Treatment:
Total removal: 68.67 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 68.06 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 0.0519 2.28 1000
Water 11.8 1.44e+003 1000
Soil 79.5 2.88e+003 1000
Sediment 8.64 1.3e+004 0
Persistence Time: 1.87e+003 hr