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CAS Number: 1123-09-7
SMILES : O=C(C=C(C1)C)CC1C
CHEM : 2-CYCLOHEXEN-1-ONE, 3,5-DIMETHYL-
MOL FOR: C8 H12 O1
MOL WT : 124.18
------------------------------ 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) = 2.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 191.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -2.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.345 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 45.9 (Mean VP of Antoine & Grain methods)
BP (exp database): 208.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1373
log Kow used: 2.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 779.27 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.99E-005 atm-m3/mole (5.05E+000 Pa-m3/mole)
Group Method: 6.58E-006 atm-m3/mole (6.67E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.106E-005 atm-m3/mole (4.160E+000 Pa-m3/mole)
VP: 0.345 mm Hg (source: MPBPVP)
WS: 1.37E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.16 (KowWin est)
Log Kaw used: -2.690 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.850
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6953
Biowin2 (Non-Linear Model) : 0.6883
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9023 (weeks )
Biowin4 (Primary Survey Model) : 3.6463 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5193
Biowin6 (MITI Non-Linear Model): 0.5461
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0109
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): 42.4 Pa (0.318 mm Hg)
Log Koa (Koawin est ): 4.850
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.08E-008
Octanol/air (Koa) model: 1.74E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.56E-006
Mackay model : 5.66E-006
Octanol/air (Koa) model: 1.39E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.8299 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.429 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):
4.11E-006 (Junge-Pankow, Mackay avg)
1.39E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.73 L/kg (MCI method)
Log Koc: 1.651 (MCI method)
Koc : 206.8 L/kg (Kow method)
Log Koc: 2.315 (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 = 1.095 (BCF = 12.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5762 days (HL = 0.2653 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.133 (BCF = 13.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.133 (BAF = 13.57)
log Kow used: 2.16 (estimated)
Volatilization from Water:
Henry LC: 6.58E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 100.3 hours (4.179 days)
Half-Life from Model Lake : 1188 hours (49.48 days)
Removal In Wastewater Treatment:
Total removal: 2.78 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.32 percent
Total to Air: 0.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.199 1.62 1000
Water 31.5 360 1000
Soil 68.2 720 1000
Sediment 0.116 3.24e+003 0
Persistence Time: 408 hr