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CAS Number: 98665-19-1
SMILES : CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)
O)C)OC(=O)C)C)C
CHEM :
MOL FOR: C32 H44 O9
MOL WT : 572.70
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 692.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 302.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.35E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 1.8E-017 (Modified Grain method)
Subcooled liquid VP: 1.7E-016 mm Hg (25 deg C, Mod-Grain method)
: 2.26E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.313
log Kow used: 3.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.3239 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Vinyl/Allyl Ketones-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.63E-025 atm-m3/mole (2.67E-020 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: 7.748E-020 atm-m3/mole (7.851E-015 Pa-m3/mole)
VP: 1.35E-019 mm Hg (source: MPBPVP)
WS: 1.31 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.71 (KowWin est)
Log Kaw used: -22.969 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.679
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1721
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6600 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0628 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5653
Biowin6 (MITI Non-Linear Model): 0.0373
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.8156
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): 2.27E-014 Pa (1.7E-016 mm Hg)
Log Koa (Koawin est ): 26.679
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E+008
Octanol/air (Koa) model: 1.17E+014
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 = 144.1877 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.890 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
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 : 7564 L/kg (MCI method)
Log Koc: 3.879 (MCI method)
Koc : 132.4 L/kg (Kow method)
Log Koc: 2.122 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec
Kb Half-Life at pH 8: 7.829 years
Kb Half-Life at pH 7: 78.287 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2951 days (HL = 0.05069 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.329 (BCF = 21.35)
Log BAF Arnot-Gobas method (upper trophic) = 1.329 (BAF = 21.35)
log Kow used: 3.71 (estimated)
Volatilization from Water:
Henry LC: 2.63E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.327E+021 hours (2.22E+020 days)
Half-Life from Model Lake : 5.812E+022 hours (2.422E+021 days)
Removal In Wastewater Treatment:
Total removal: 18.76 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.53 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 5.19e-009 1.76 1000
Water 3.8 4.32e+003 1000
Soil 93 8.64e+003 1000
Sediment 3.25 3.89e+004 0
Persistence Time: 8.34e+003 hr