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CAS Number: 98665-22-6
SMILES : CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C
)O)O)C)C
CHEM :
MOL FOR: C30 H44 O8
MOL WT : 532.68
------------------------------ 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) = 2.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 685.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 299.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.34E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.11E-018 (Modified Grain method)
Subcooled liquid VP: 9.63E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.28E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.089
log Kow used: 2.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 31.943 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Alcohols-acid
Ketone alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.38E-019 atm-m3/mole (4.44E-014 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: 1.149E-021 atm-m3/mole (1.164E-016 Pa-m3/mole)
VP: 8.34E-021 mm Hg (source: MPBPVP)
WS: 5.09 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.73 (KowWin est)
Log Kaw used: -16.747 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.477
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3276
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9506 (months )
Biowin4 (Primary Survey Model) : 3.1727 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5572
Biowin6 (MITI Non-Linear Model): 0.0289
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2110
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): 1.28E-015 Pa (9.63E-018 mm Hg)
Log Koa (Koawin est ): 19.477
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.34E+009
Octanol/air (Koa) model: 7.36E+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 = 158.7925 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.808 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
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 : 1353 L/kg (MCI method)
Log Koc: 3.131 (MCI method)
Koc : 17.14 L/kg (Kow method)
Log Koc: 1.234 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9092 days (HL = 0.1232 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.415 (BCF = 25.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.415 (BAF = 25.99)
log Kow used: 2.73 (estimated)
Volatilization from Water:
Henry LC: 4.38E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.085E+015 hours (1.285E+014 days)
Half-Life from Model Lake : 3.366E+016 hours (1.402E+015 days)
Removal In Wastewater Treatment:
Total removal: 3.95 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.84 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 0.0368 1.52 1000
Water 13.5 1.44e+003 1000
Soil 85.2 2.88e+003 1000
Sediment 1.22 1.3e+004 0
Persistence Time: 1.73e+003 hr