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CAS Number: 21293-29-8
SMILES : O=C(C=C(C)C1(O)C=CC(=CC(=O)O)C)CC1(C)C
CHEM : 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexe
n-1-yl)-3-methyl-, [S-(Z,E)]- (9CI)
MOL FOR: C15 H20 O4
MOL WT : 264.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 408.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 162.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.35E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.8E-007 (Modified Grain method)
MP (exp database): 160 deg C
Subcooled liquid VP: 1.05E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.41E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1472
log Kow used: 2.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 775.07 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.94E-014 atm-m3/mole (2.98E-009 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: 1.028E-012 atm-m3/mole (1.041E-007 Pa-m3/mole)
VP: 4.35E-009 mm Hg (source: MPBPVP)
WS: 1.47E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.38 (KowWin est)
Log Kaw used: -11.920 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.300
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3334
Biowin2 (Non-Linear Model) : 0.0180
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5329 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5229 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4060
Biowin6 (MITI Non-Linear Model): 0.1289
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7699
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): 1.4E-005 Pa (1.05E-007 mm Hg)
Log Koa (Koawin est ): 14.300
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.214
Octanol/air (Koa) model: 49
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.886
Mackay model : 0.945
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 146.8382 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.874 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec
Half-Life = 0.179 Days (at 7E11 mol/cm3)
Half-Life = 4.296 Hrs
Fraction sorbed to airborne particulates (phi):
0.915 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.04 L/kg (MCI method)
Log Koc: 1.002 (MCI method)
Koc : 18.04 L/kg (Kow method)
Log Koc: 1.256 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4086 days (HL = 0.3903 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.340 (BCF = 21.87)
Log BAF Arnot-Gobas method (upper trophic) = 1.340 (BAF = 21.87)
log Kow used: 2.38 (estimated)
Volatilization from Water:
Henry LC: 2.94E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.238E+010 hours (1.349E+009 days)
Half-Life from Model Lake : 3.532E+011 hours (1.472E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.80 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.70 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 3.47e-006 1.24 1000
Water 35 900 1000
Soil 65 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr