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CAS Num: 065416-17-3
SMILES : O=C(C(=C(CC1CC)CC)C)C1C
CHEM : 2-Cyclohexen-1-one, 3,5-diethyl-2,6-dimethyl-
MOL FOR: C12 H20 O1
MOL WT : 180.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 259.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0184 (Modified Grain method)
VP (Pa, 25 deg C) : 2.45 (Modified Grain method)
Subcooled liquid VP: 0.0271 mm Hg (25 deg C, Mod-Grain method)
: 3.61 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.91
log Kow used: 4.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.783 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 : 1.83E-004 atm-m3/mole (1.85E+001 Pa-m3/mole)
Group Method: 2.18E-004 atm-m3/mole (2.21E+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: 2.581E-004 atm-m3/mole (2.615E+001 Pa-m3/mole)
VP: 0.0184 mm Hg (source: MPBPVP)
WS: 16.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.11 (KowWin est)
Log Kaw used: -2.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.236
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6685
Biowin2 (Non-Linear Model) : 0.4989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7783 (weeks )
Biowin4 (Primary Survey Model) : 3.5654 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4386
Biowin6 (MITI Non-Linear Model): 0.2826
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1368
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): 3.61 Pa (0.0271 mm Hg)
Log Koa (Koawin est ): 6.236
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.3E-007
Octanol/air (Koa) model: 4.23E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3E-005
Mackay model : 6.64E-005
Octanol/air (Koa) model: 3.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.4689 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.102 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
4.82E-005 (Junge-Pankow, Mackay avg)
3.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 454.2 L/kg (MCI method)
Log Koc: 2.657 (MCI method)
Koc : 2478 L/kg (Kow method)
Log Koc: 3.394 (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 = 2.380 (BCF = 239.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2344 days (HL = 1.716 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.672 (BCF = 469.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.673 (BAF = 470.8)
log Kow used: 4.11 (estimated)
Volatilization from Water:
Henry LC: 0.000218 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.976 hours
Half-Life from Model Lake : 166.9 hours (6.953 days)
Removal In Wastewater Treatment:
Total removal: 40.23 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 33.79 percent
Total to Air: 6.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0751 0.454 1000
Water 20.9 360 1000
Soil 78.6 720 1000
Sediment 0.38 3.24e+003 0
Persistence Time: 397 hr