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CAS Number: 24427-77-8
SMILES : CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C
CHEM : 4-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one
MOL FOR: C13 H20 O3
MOL WT : 224.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 346.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.01E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 5.35E-005 (Modified Grain method)
Subcooled liquid VP: 3.17E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000422 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1249
log Kow used: 1.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14300 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.42E-010 atm-m3/mole (2.45E-005 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: 9.475E-011 atm-m3/mole (9.601E-006 Pa-m3/mole)
VP: 4.01E-007 mm Hg (source: MPBPVP)
WS: 1.25E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.66 (KowWin est)
Log Kaw used: -8.005 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.665
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4385
Biowin2 (Non-Linear Model) : 0.0494
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4167 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3245 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4482
Biowin6 (MITI Non-Linear Model): 0.2662
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9162
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): 0.000423 Pa (3.17E-006 mm Hg)
Log Koa (Koawin est ): 9.665
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0071
Octanol/air (Koa) model: 0.00114
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.204
Mackay model : 0.362
Octanol/air (Koa) model: 0.0832
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 143.1795 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 150.7794 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.896 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.851 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.706250 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 16.120 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.283 (Junge-Pankow, Mackay avg)
0.0832 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 16.44 L/kg (Kow method)
Log Koc: 1.216 (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 = 0.762 (BCF = 5.78 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2587 days (HL = 0.05512 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.584 (BCF = 3.834)
Log BAF Arnot-Gobas method (upper trophic) = 0.584 (BAF = 3.834)
log Kow used: 1.66 (estimated)
Volatilization from Water:
Henry LC: 2.42E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.623E+006 hours (1.51E+005 days)
Half-Life from Model Lake : 3.953E+007 hours (1.647E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 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 0.00357 1.61 1000
Water 35.2 900 1000
Soil 64.7 1.8e+003 1000
Sediment 0.0841 8.1e+003 0
Persistence Time: 1.13e+003 hr