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CAS Number: 294674-00-3
SMILES : CC(CC(C=C(C)C(=O)O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)
C)C)O
CHEM :
MOL FOR: C30 H44 O7
MOL WT : 516.68
------------------------------ 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) = 3.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 667.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 290.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.87E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 6.49E-018 (Modified Grain method)
Subcooled liquid VP: 4.36E-017 mm Hg (25 deg C, Mod-Grain method)
: 5.81E-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): 0.8242
log Kow used: 3.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.442 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.49E-019 atm-m3/mole (1.51E-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: 4.017E-020 atm-m3/mole (4.070E-015 Pa-m3/mole)
VP: 4.87E-020 mm Hg (source: MPBPVP)
WS: 0.824 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.78 (KowWin est)
Log Kaw used: -17.215 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.995
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3284
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0084 (months )
Biowin4 (Primary Survey Model) : 3.2180 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4511
Biowin6 (MITI Non-Linear Model): 0.0194
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0781
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): 5.81E-015 Pa (4.36E-017 mm Hg)
Log Koa (Koawin est ): 20.995
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.16E+008
Octanol/air (Koa) model: 2.43E+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 = 182.1249 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.705 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 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 : 800 L/kg (MCI method)
Log Koc: 2.903 (MCI method)
Koc : 65.29 L/kg (Kow method)
Log Koc: 1.815 (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) = -0.2082 days (HL = 0.6192 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.267 (BCF = 185)
Log BAF Arnot-Gobas method (upper trophic) = 2.267 (BAF = 185)
log Kow used: 3.78 (estimated)
Volatilization from Water:
Henry LC: 1.49E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.932E+015 hours (3.722E+014 days)
Half-Life from Model Lake : 9.744E+016 hours (4.06E+015 days)
Removal In Wastewater Treatment:
Total removal: 21.12 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 20.87 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 0.0148 0.981 1000
Water 12.4 1.44e+003 1000
Soil 87 2.88e+003 1000
Sediment 0.628 1.3e+004 0
Persistence Time: 2e+003 hr