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CAS Number: 67401-25-6
SMILES : O=C(CCC1(C)C)C(C)=C1CC=CC
CHEM : 2-CYCLOHEXEN-1-ONE, 3-(2-BUTENYL)-2,4,4-TRIMETHYL-, (Z)-
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 277.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00468 (Modified Grain method)
VP (Pa, 25 deg C) : 0.624 (Modified Grain method)
Subcooled liquid VP: 0.0113 mm Hg (25 deg C, Mod-Grain method)
: 1.5 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.986
log Kow used: 4.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.305 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.13E-004 atm-m3/mole (2.16E+001 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: 1.483E-004 atm-m3/mole (1.502E+001 Pa-m3/mole)
VP: 0.00468 mm Hg (source: MPBPVP)
WS: 7.99 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.42 (KowWin est)
Log Kaw used: -2.060 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.480
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5873
Biowin2 (Non-Linear Model) : 0.4864
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8379 (weeks )
Biowin4 (Primary Survey Model) : 3.6637 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4283
Biowin6 (MITI Non-Linear Model): 0.3195
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8871
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): 1.51 Pa (0.0113 mm Hg)
Log Koa (Koawin est ): 6.480
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.99E-006
Octanol/air (Koa) model: 7.41E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.19E-005
Mackay model : 0.000159
Octanol/air (Koa) model: 5.93E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 162.2826 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 169.8826 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.791 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.756 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000116 (Junge-Pankow, Mackay avg)
5.93E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 712.1 L/kg (MCI method)
Log Koc: 2.853 (MCI method)
Koc : 3677 L/kg (Kow method)
Log Koc: 3.566 (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 = 2.586 (BCF = 385.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2798 days (HL = 1.904 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.790 (BCF = 616.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.792 (BAF = 619.7)
log Kow used: 4.42 (estimated)
Volatilization from Water:
Henry LC: 0.000213 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.227 hours
Half-Life from Model Lake : 173.3 hours (7.221 days)
Removal In Wastewater Treatment:
Total removal: 54.74 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 49.92 percent
Total to Air: 4.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.113 0.728 1000
Water 20.2 360 1000
Soil 79.2 720 1000
Sediment 0.533 3.24e+003 0
Persistence Time: 409 hr