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CAS Number: 100440-27-5
SMILES : CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)CO)O)C)C)C
)O
CHEM :
MOL FOR: C30 H46 O7
MOL WT : 518.70
------------------------------ 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) = 3.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 660.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 287.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.11E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 1.21E-017 (Modified Grain method)
Subcooled liquid VP: 7.44E-017 mm Hg (25 deg C, Mod-Grain method)
: 9.91E-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): 0.5854
log Kow used: 3.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.111 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.69E-019 atm-m3/mole (2.72E-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: 1.062E-019 atm-m3/mole (1.076E-014 Pa-m3/mole)
VP: 9.11E-020 mm Hg (source: MPBPVP)
WS: 0.585 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.94 (KowWin est)
Log Kaw used: -16.959 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.899
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3274
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0040 (months )
Biowin4 (Primary Survey Model) : 3.2151 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5571
Biowin6 (MITI Non-Linear Model): 0.0506
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9930
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): 9.92E-015 Pa (7.44E-017 mm Hg)
Log Koa (Koawin est ): 20.899
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.02E+008
Octanol/air (Koa) model: 1.95E+008
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 = 151.5900 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.847 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 : 957.8 L/kg (MCI method)
Log Koc: 2.981 (MCI method)
Koc : 80.05 L/kg (Kow method)
Log Koc: 1.903 (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) = -0.3639 days (HL = 0.4326 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.184 (BCF = 152.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.184 (BAF = 152.7)
log Kow used: 3.94 (estimated)
Volatilization from Water:
Henry LC: 2.69E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.957E+015 hours (2.065E+014 days)
Half-Life from Model Lake : 5.408E+016 hours (2.253E+015 days)
Removal In Wastewater Treatment:
Total removal: 27.40 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.10 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 0.0185 1.58 1000
Water 11.6 1.44e+003 1000
Soil 87.7 2.88e+003 1000
Sediment 0.715 1.3e+004 0
Persistence Time: 2.15e+003 hr