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CAS Num: 022463-19-0
SMILES : O=C(C1=CC(C)(C)CCC1)C
CHEM : Ethanone, 1-(3,3-dimethyl-1-cyclohexen-1-yl)-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 204.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.426 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 56.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 164.1
log Kow used: 3.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 190.2 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 : 8.79E-005 atm-m3/mole (8.90E+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: 5.200E-004 atm-m3/mole (5.269E+001 Pa-m3/mole)
VP: 0.426 mm Hg (source: MPBPVP)
WS: 164 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.11 (KowWin est)
Log Kaw used: -2.444 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.554
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4980
Biowin2 (Non-Linear Model) : 0.2093
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6281 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4524 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5112
Biowin6 (MITI Non-Linear Model): 0.5398
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5623
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): 52.4 Pa (0.393 mm Hg)
Log Koa (Koawin est ): 5.554
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.73E-008
Octanol/air (Koa) model: 8.79E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.07E-006
Mackay model : 4.58E-006
Octanol/air (Koa) model: 7.03E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.6215 E-12 cm3/molecule-sec
Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.553 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec
Half-Life = 0.373 Days (at 7E11 mol/cm3)
Half-Life = 8.955 Hrs
Fraction sorbed to airborne particulates (phi):
3.32E-006 (Junge-Pankow, Mackay avg)
7.03E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 121.2 L/kg (MCI method)
Log Koc: 2.083 (MCI method)
Koc : 693.3 L/kg (Kow method)
Log Koc: 2.841 (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 = 1.718 (BCF = 52.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3275 days (HL = 0.4704 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.902 (BCF = 79.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.902 (BAF = 79.88)
log Kow used: 3.11 (estimated)
Volatilization from Water:
Henry LC: 8.79E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.478 hours
Half-Life from Model Lake : 206.9 hours (8.619 days)
Removal In Wastewater Treatment:
Total removal: 10.71 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.45 percent
Total to Air: 4.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.226 2.31 1000
Water 21.5 900 1000
Soil 78.1 1.8e+003 1000
Sediment 0.167 8.1e+003 0
Persistence Time: 723 hr