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CAS Number: 4883-60-7
SMILES : CC1=C(C(=O)CC(C1)(C)C)O
CHEM : 2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
MOL FOR: C9 H14 O2
MOL WT : 154.21
------------------------------ 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) = 2.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000192 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0256 (Modified Grain method)
Subcooled liquid VP: 0.000485 mm Hg (25 deg C, Mod-Grain method)
: 0.0647 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 396.5
log Kow used: 2.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.926 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 : 8.19E-005 atm-m3/mole (8.30E+000 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: 9.826E-008 atm-m3/mole (9.956E-003 Pa-m3/mole)
VP: 0.000192 mm Hg (source: MPBPVP)
WS: 397 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.65 (KowWin est)
Log Kaw used: -2.475 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.125
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6558
Biowin2 (Non-Linear Model) : 0.4404
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7838 (weeks )
Biowin4 (Primary Survey Model) : 3.5790 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6405
Biowin6 (MITI Non-Linear Model): 0.6988
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2360
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0647 Pa (0.000485 mm Hg)
Log Koa (Koawin est ): 5.125
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.64E-005
Octanol/air (Koa) model: 3.27E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00167
Mackay model : 0.0037
Octanol/air (Koa) model: 2.62E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 101.6210 E-12 cm3/molecule-sec
Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.263 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.00269 (Junge-Pankow, Mackay avg)
2.62E-006 (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 : 149.6 L/kg (Kow method)
Log Koc: 2.175 (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 = 1.416 (BCF = 26.04 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7302 days (HL = 0.1861 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.454 (BCF = 28.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.454 (BAF = 28.43)
log Kow used: 2.65 (estimated)
Volatilization from Water:
Henry LC: 8.19E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.14 hours
Half-Life from Model Lake : 214.8 hours (8.95 days)
Removal In Wastewater Treatment:
Total removal: 7.52 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.40 percent
Total to Air: 4.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.403 1.5 1000
Water 42 360 1000
Soil 57.5 720 1000
Sediment 0.0946 3.24e+003 0
Persistence Time: 272 hr