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- Double-bond stereo
(2E)-1-(2,4,4-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one
C/C=C/C(=O)C1CCC(C=C1C)(C)C
InChI=1S/C13H20O/c1-5-6-12(14)11-7-8-13(3,4)9-10(11)2/h5-6,9,11H,7-8H2,1-4H3/b6-5+
NELDPSDYTZADSA-AATRIKPKSA-N
CSID:4942573, http://www.chemspider.com/Chemical-Structure.4942573.html (accessed 15:01, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 259.48 (Adapted Stein & Brown method) Melting Pt (deg C): 43.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0186 (Modified Grain method) Subcooled liquid VP: 0.0271 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 10.31 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.568 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.565E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -2.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4789 Biowin2 (Non-Linear Model) : 0.1303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5396 (weeks-months) Biowin4 (Primary Survey Model) : 3.3946 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3975 Biowin6 (MITI Non-Linear Model): 0.2164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6295 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 ): 6.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3E-007 Octanol/air (Koa) model: 6.47E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3E-005 Mackay model : 6.64E-005 Octanol/air (Koa) model: 5.18E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.9497 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 152.7897 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.840 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 7.962500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.454 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.224 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 4.82E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 646.9 Log Koc: 2.811 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.606 (BCF = 403.9) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 0.000181 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.901 hours Half-Life from Model Lake : 180.6 hours (7.527 days) Removal In Wastewater Treatment: Total removal: 47.98 percent Total biodegradation: 0.41 percent Total sludge adsorption: 43.15 percent Total to Air: 4.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0741 1.17 1000 Water 11.4 900 1000 Soil 83.3 1.8e+003 1000 Sediment 5.27 8.1e+003 0 Persistence Time: 1.03e+003 hr
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