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CAS Number: 27185-77-9
SMILES : O=C(CCC1(C)C)C(C)=C1C=CC(=O)C
CHEM : 2-CYCLOHEXEN-1-ONE, 2,4,4-TRIMETHYL-3-(3-OXO-1-BUTENYL)-
MOL FOR: C13 H18 O2
MOL WT : 206.29
------------------------------ 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) = 2.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 306.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00063 (Modified Grain method)
VP (Pa, 25 deg C) : 0.084 (Modified Grain method)
Subcooled liquid VP: 0.00254 mm Hg (25 deg C, Mod-Grain method)
: 0.339 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 216.3
log Kow used: 2.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 63.367 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 : 3.54E-008 atm-m3/mole (3.59E-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: 7.906E-007 atm-m3/mole (8.011E-002 Pa-m3/mole)
VP: 0.00063 mm Hg (source: MPBPVP)
WS: 216 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.66 (KowWin est)
Log Kaw used: -5.839 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.499
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4791
Biowin2 (Non-Linear Model) : 0.0724
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4862 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3522 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4550
Biowin6 (MITI Non-Linear Model): 0.3195
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9873
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): 0.339 Pa (0.00254 mm Hg)
Log Koa (Koawin est ): 8.499
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.86E-006
Octanol/air (Koa) model: 7.74E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00032
Mackay model : 0.000708
Octanol/air (Koa) model: 0.00616
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 216.5146 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.593 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.215500 E-17 cm3/molecule-sec
Half-Life = 0.081 Days (at 7E11 mol/cm3)
Half-Life = 1.935 Hrs
Fraction sorbed to airborne particulates (phi):
0.000514 (Junge-Pankow, Mackay avg)
0.00616 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 81.1 L/kg (MCI method)
Log Koc: 1.909 (MCI method)
Koc : 613.2 L/kg (Kow method)
Log Koc: 2.788 (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 = 1.424 (BCF = 26.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5357 days (HL = 0.2913 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.532 (BCF = 34.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.532 (BAF = 34.07)
log Kow used: 2.66 (estimated)
Volatilization from Water:
Henry LC: 3.54E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.376E+004 hours (989.8 days)
Half-Life from Model Lake : 2.593E+005 hours (1.08E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.64 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.54 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 0.0354 0.735 1000
Water 24.9 900 1000
Soil 74.9 1.8e+003 1000
Sediment 0.145 8.1e+003 0
Persistence Time: 937 hr