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CAS Number: 98665-20-4
SMILES : CC(CC(=O)CC(C)(C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)
O)C(=O)O
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) = 1.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 679.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 296.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.55E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 2.07E-018 (Modified Grain method)
Subcooled liquid VP: 1.64E-017 mm Hg (25 deg C, Mod-Grain method)
: 2.19E-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): 28.82
log Kow used: 1.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 887.52 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 : 1.03E-022 atm-m3/mole (1.04E-017 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: 3.770E-022 atm-m3/mole (3.820E-017 Pa-m3/mole)
VP: 1.55E-020 mm Hg (source: MPBPVP)
WS: 28.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.85 (KowWin est)
Log Kaw used: -20.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.226
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0151
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5785 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8898 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5216
Biowin6 (MITI Non-Linear Model): 0.0252
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6716
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): 2.19E-015 Pa (1.64E-017 mm Hg)
Log Koa (Koawin est ): 22.226
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E+009
Octanol/air (Koa) model: 4.13E+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 = 161.5408 E-12 cm3/molecule-sec
Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.795 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 : 1179 L/kg (MCI method)
Log Koc: 3.072 (MCI method)
Koc : 5.589 L/kg (Kow method)
Log Koc: 0.747 (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) = -1.1423 days (HL = 0.07206 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.752 (BCF = 5.647)
Log BAF Arnot-Gobas method (upper trophic) = 0.752 (BAF = 5.647)
log Kow used: 1.85 (estimated)
Volatilization from Water:
Henry LC: 1.03E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.312E+019 hours (5.466E+017 days)
Half-Life from Model Lake : 1.431E+020 hours (5.963E+018 days)
Removal In Wastewater Treatment:
Total removal: 2.13 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 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 2.25e-005 1.49 1000
Water 4.91 4.32e+003 1000
Soil 94.6 8.64e+003 1000
Sediment 0.476 3.89e+004 0
Persistence Time: 7.51e+003 hr