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CAS Number: 52199-86-7
SMILES : CC(=O)Oc1c(cc(cc1)CCC(=O)CC(=O)CCc2cc(c(cc2)OC(=O)C)OC)OC
CHEM :
MOL FOR: C25 H28 O8
MOL WT : 456.50
------------------------------ 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) = 3.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 526.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 215.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.51E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.34E-009 (Modified Grain method)
Subcooled liquid VP: 5.83E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.77E-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): 0.7625
log Kow used: 3.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2098 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Diketones
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.94E-016 atm-m3/mole (1.97E-011 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.340E-011 atm-m3/mole (4.398E-006 Pa-m3/mole)
VP: 5.51E-011 mm Hg (source: MPBPVP)
WS: 0.762 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.81 (KowWin est)
Log Kaw used: -14.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.911
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2654
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1599 (months )
Biowin4 (Primary Survey Model) : 3.6198 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7553
Biowin6 (MITI Non-Linear Model): 0.5962
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3044
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): 7.77E-007 Pa (5.83E-009 mm Hg)
Log Koa (Koawin est ): 17.911
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.86
Octanol/air (Koa) model: 2E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.7738 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.430 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 379.5 L/kg (MCI method)
Log Koc: 2.579 (MCI method)
Koc : 2537 L/kg (Kow method)
Log Koc: 3.404 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.135E+000 L/mol-sec
Kb Half-Life at pH 8: 3.757 days
Kb Half-Life at pH 7: 37.571 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.178 (BCF = 150.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0792 days (HL = 0.008334 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.677)
Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.677)
log Kow used: 3.81 (estimated)
Volatilization from Water:
Henry LC: 1.94E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.448E+012 hours (2.687E+011 days)
Half-Life from Model Lake : 7.034E+013 hours (2.931E+012 days)
Removal In Wastewater Treatment:
Total removal: 22.20 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 21.94 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 2.15e-007 2.86 1000
Water 10.9 1.44e+003 1000
Soil 88.9 2.88e+003 1000
Sediment 0.252 1.3e+004 0
Persistence Time: 2.67e+003 hr