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CAS Number: 97653-93-5
SMILES : CC(=O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
CHEM :
MOL FOR: C24 H32 O5
MOL WT : 400.52
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 519.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.7E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 4.93E-011 (Modified Grain method)
Subcooled liquid VP: 4.7E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.26E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1772
log Kow used: 0.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 336.86 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.55E-019 atm-m3/mole (9.68E-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: 1.100E-016 atm-m3/mole (1.115E-011 Pa-m3/mole)
VP: 3.7E-013 mm Hg (source: MPBPVP)
WS: 1.77E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.87 (KowWin est)
Log Kaw used: -16.408 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.278
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0072
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5356 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6967 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5616
Biowin6 (MITI Non-Linear Model): 0.1005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.8948
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): 6.27E-009 Pa (4.7E-011 mm Hg)
Log Koa (Koawin est ): 17.278
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 479
Octanol/air (Koa) model: 4.66E+004
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 = 134.7982 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.952 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 : 8277 L/kg (MCI method)
Log Koc: 3.918 (MCI method)
Koc : 24.33 L/kg (Kow method)
Log Koc: 1.386 (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) = -1.4193 days (HL = 0.03808 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.134 (BCF = 1.36)
Log BAF Arnot-Gobas method (upper trophic) = 0.134 (BAF = 1.36)
log Kow used: 0.87 (estimated)
Volatilization from Water:
Henry LC: 9.55E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.227E+015 hours (5.112E+013 days)
Half-Life from Model Lake : 1.338E+016 hours (5.577E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 4.29e-008 1.77 1000
Water 3.76 4.32e+003 1000
Soil 92.7 8.64e+003 1000
Sediment 3.55 3.89e+004 0
Persistence Time: 8.38e+003 hr