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- Double-bond stereo
(3E)-4-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-one
CC1CC=C(C(C1(C)C)/C=C/C(=O)C)C
InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+
JZQOJFLIJNRDHK-CMDGGOBGSA-N
CSID:4521669, http://www.chemspider.com/Chemical-Structure.4521669.html (accessed 09:49, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 271.32 (Adapted Stein & Brown method) Melting Pt (deg C): 50.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0147 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.845 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4069 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 : 2.40E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.038E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -2.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4722 Biowin2 (Non-Linear Model) : 0.1094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months) Biowin4 (Primary Survey Model) : 3.3744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3489 Biowin6 (MITI Non-Linear Model): 0.1153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5496 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): 2.01 Pa (0.0151 mm Hg) Log Koa (Koawin est ): 6.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E-006 Octanol/air (Koa) model: 1.28E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.38E-005 Mackay model : 0.000119 Octanol/air (Koa) model: 0.000103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.8699 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 151.7099 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.886 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.846 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 44.535625 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 46.071251 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.618 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.597 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1046 Log Koc: 3.020 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 = 2.928 (BCF = 846.8) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 0.00024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.97 hours Half-Life from Model Lake : 174.7 hours (7.278 days) Removal In Wastewater Treatment: Total removal: 68.19 percent Total biodegradation: 0.57 percent Total sludge adsorption: 64.43 percent Total to Air: 3.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0277 0.458 1000 Water 9.82 900 1000 Soil 78.3 1.8e+003 1000 Sediment 11.8 8.1e+003 0 Persistence Time: 1.1e+003 hr
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