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CAS Number: 5492-79-5
SMILES : O=C1C=C(C)C(=CC=CC)C(C)(C)C1
CHEM : (4Z)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
MOL FOR: C13 H18 O1
MOL WT : 190.29
------------------------------ 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) = 4.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 280.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00393 (Modified Grain method)
VP (Pa, 25 deg C) : 0.525 (Modified Grain method)
Subcooled liquid VP: 0.00947 mm Hg (25 deg C, Mod-Grain method)
: 1.26 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.48
log Kow used: 4.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.117 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 : 1.25E-004 atm-m3/mole (1.26E+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: 7.885E-005 atm-m3/mole (7.989E+000 Pa-m3/mole)
VP: 0.00393 mm Hg (source: MPBPVP)
WS: 12.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.21 (KowWin est)
Log Kaw used: -2.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.502
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5883
Biowin2 (Non-Linear Model) : 0.4935
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8424 (weeks )
Biowin4 (Primary Survey Model) : 3.6666 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3775
Biowin6 (MITI Non-Linear Model): 0.2130
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9402
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): 1.26 Pa (0.00947 mm Hg)
Log Koa (Koawin est ): 6.502
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.38E-006
Octanol/air (Koa) model: 7.8E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.58E-005
Mackay model : 0.00019
Octanol/air (Koa) model: 6.24E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 248.3082 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 254.7682 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.504 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.833750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.715 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 4.296 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000138 (Junge-Pankow, Mackay avg)
6.24E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 697.9 L/kg (MCI method)
Log Koc: 2.844 (MCI method)
Koc : 2814 L/kg (Kow method)
Log Koc: 3.449 (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 = 2.444 (BCF = 277.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2961 days (HL = 1.977 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.744 (BCF = 555.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.746 (BAF = 557)
log Kow used: 4.21 (estimated)
Volatilization from Water:
Henry LC: 0.000125 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.869 hours
Half-Life from Model Lake : 201.5 hours (8.396 days)
Removal In Wastewater Treatment:
Total removal: 43.13 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 39.26 percent
Total to Air: 3.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.12 0.848 1000
Water 21.2 360 1000
Soil 78.1 720 1000
Sediment 0.551 3.24e+003 0
Persistence Time: 422 hr