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CAS Number: 102607-24-9
SMILES : CC(CC(=O)CC(C)(C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O)O
)C(=O)O
CHEM :
MOL FOR: C30 H46 O8
MOL WT : 534.70
------------------------------ 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) = 2.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 682.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 298.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.11E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 1.48E-018 (Modified Grain method)
Subcooled liquid VP: 1.23E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.64E-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): 10.23
log Kow used: 2.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 924.42 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 : 9.83E-021 atm-m3/mole (9.96E-016 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: 7.634E-022 atm-m3/mole (7.735E-017 Pa-m3/mole)
VP: 1.11E-020 mm Hg (source: MPBPVP)
WS: 10.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.36 (KowWin est)
Log Kaw used: -18.396 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.756
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1359
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7565 (months )
Biowin4 (Primary Survey Model) : 3.0386 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5715
Biowin6 (MITI Non-Linear Model): 0.0248
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1075
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): 1.64E-015 Pa (1.23E-017 mm Hg)
Log Koa (Koawin est ): 20.756
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E+009
Octanol/air (Koa) model: 1.4E+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 = 152.7504 E-12 cm3/molecule-sec
Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.840 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 : 10.7 L/kg (Kow method)
Log Koc: 1.029 (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) = -0.8592 days (HL = 0.1383 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.212 (BCF = 16.29)
Log BAF Arnot-Gobas method (upper trophic) = 1.212 (BAF = 16.29)
log Kow used: 2.36 (estimated)
Volatilization from Water:
Henry LC: 9.83E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.377E+017 hours (5.739E+015 days)
Half-Life from Model Lake : 1.502E+018 hours (6.26E+016 days)
Removal In Wastewater Treatment:
Total removal: 2.76 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.66 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 0.00649 1.57 1000
Water 10 1.44e+003 1000
Soil 89.2 2.88e+003 1000
Sediment 0.777 1.3e+004 0
Persistence Time: 2.55e+003 hr