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CAS Number: 51200-86-3
SMILES : CC1=C(CC(CC1(=O))C(=C)C)O
CHEM : 3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 298.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.03E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00804 (Modified Grain method)
Subcooled liquid VP: 0.000153 mm Hg (25 deg C, Mod-Grain method)
: 0.0204 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 879.2
log Kow used: 2.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 149.56 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 : 2.24E-008 atm-m3/mole (2.27E-003 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: 1.500E-008 atm-m3/mole (1.520E-003 Pa-m3/mole)
VP: 6.03E-005 mm Hg (source: MPBPVP)
WS: 879 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.18 (KowWin est)
Log Kaw used: -6.038 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.218
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8340
Biowin2 (Non-Linear Model) : 0.7880
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9693 (weeks )
Biowin4 (Primary Survey Model) : 3.7151 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5616
Biowin6 (MITI Non-Linear Model): 0.5010
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0702
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): 0.0204 Pa (0.000153 mm Hg)
Log Koa (Koawin est ): 8.218
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000147
Octanol/air (Koa) model: 4.06E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00528
Mackay model : 0.0116
Octanol/air (Koa) model: 0.00323
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 162.1286 E-12 cm3/molecule-sec
Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.792 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec
Half-Life = 0.133 Days (at 7E11 mol/cm3)
Half-Life = 3.200 Hrs
Fraction sorbed to airborne particulates (phi):
0.00846 (Junge-Pankow, Mackay avg)
0.00323 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.72 L/kg (MCI method)
Log Koc: 1.030 (MCI method)
Koc : 82.24 L/kg (Kow method)
Log Koc: 1.915 (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 = 1.106 (BCF = 12.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6416 days (HL = 0.2282 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.134 (BCF = 13.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.134 (BAF = 13.61)
log Kow used: 2.18 (estimated)
Volatilization from Water:
Henry LC: 2.24E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.37E+004 hours (1404 days)
Half-Life from Model Lake : 3.677E+005 hours (1.532E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.45 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.35 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 0.105 1.06 1000
Water 37.2 360 1000
Soil 62.6 720 1000
Sediment 0.0849 3.24e+003 0
Persistence Time: 419 hr