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CAS Number: 59252-47-0
SMILES : CC(=O)OCc1ccc(cc1)C2(C(C(C(C(O2)CO)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
CHEM :
MOL FOR: C23 H28 O12
MOL WT : 496.47
------------------------------ 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) = 1.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 541.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.71E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.03E-011 (Modified Grain method)
Subcooled liquid VP: 9.79E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.31E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 113.2
log Kow used: 1.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6479.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.70E-023 atm-m3/mole (3.75E-018 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: 4.449E-016 atm-m3/mole (4.508E-011 Pa-m3/mole)
VP: 7.71E-014 mm Hg (source: MPBPVP)
WS: 113 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.56 (KowWin est)
Log Kaw used: -20.820 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.380
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0095
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7423 (weeks-months)
Biowin4 (Primary Survey Model) : 4.2425 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2625
Biowin6 (MITI Non-Linear Model): 0.8894
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6335
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): 1.31E-009 Pa (9.79E-012 mm Hg)
Log Koa (Koawin est ): 22.380
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.3E+003
Octanol/air (Koa) model: 5.89E+009
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 = 52.3370 E-12 cm3/molecule-sec
Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.452 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 : 2.29E+004 L/kg (MCI method)
Log Koc: 4.360 (MCI method)
Koc : 14.28 L/kg (Kow method)
Log Koc: 1.155 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.492E-001 L/mol-sec
Kb Half-Life at pH 8: 12.357 days
Kb Half-Life at pH 7: 123.568 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.442 (BCF = 2.767 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.9146 days (HL = 1.217e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.191 (BCF = 1.552)
Log BAF Arnot-Gobas method (upper trophic) = 0.191 (BAF = 1.552)
log Kow used: 1.56 (estimated)
Volatilization from Water:
Henry LC: 3.7E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.526E+019 hours (1.469E+018 days)
Half-Life from Model Lake : 3.846E+020 hours (1.603E+019 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 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 3.2e-011 4.91 1000
Water 9.22 900 1000
Soil 78.7 1.8e+003 1000
Sediment 12.1 8.1e+003 0
Persistence Time: 2.09e+003 hr