- Double-bond stereo
(5Z)-2-Methyl-6-(4-methyl-3-cyclohexen-1-yl)-2,5-heptadien-4-one
CC1=CCC(CC1)/C(=C\C(=O)C=C(C)C)/C
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10-
OJEFBZMKKJTKKK-RAXLEYEMSA-N
CSID:20138031, http://www.chemspider.com/Chemical-Structure.20138031.html (accessed 01:06, Mar 29, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.32 (Adapted Stein & Brown method) Melting Pt (deg C): 29.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00324 (Modified Grain method) Subcooled liquid VP: 0.00352 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): 1.078 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0696 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 : 2.08E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.635E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -2.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.350 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6504 Biowin2 (Non-Linear Model) : 0.3671 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6942 (weeks-months) Biowin4 (Primary Survey Model) : 3.5105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2721 Biowin6 (MITI Non-Linear Model): 0.0997 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4153 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): 0.469 Pa (0.00352 mm Hg) Log Koa (Koawin est ): 7.350 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.39E-006 Octanol/air (Koa) model: 5.5E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000231 Mackay model : 0.000511 Octanol/air (Koa) model: 0.000439 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.9197 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.829 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 57.787498 E-17 cm3/molecule-sec Half-Life = 0.020 Days (at 7E11 mol/cm3) Half-Life = 28.557 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000371 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2271 Log Koc: 3.356 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 = 3.369 (BCF = 2339) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 0.000208 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.667 hours Half-Life from Model Lake : 185.7 hours (7.738 days) Removal In Wastewater Treatment: Total removal: 85.10 percent Total biodegradation: 0.71 percent Total sludge adsorption: 83.42 percent Total to Air: 0.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0167 0.37 1000 Water 7.41 900 1000 Soil 61.9 1.8e+003 1000 Sediment 30.6 8.1e+003 0 Persistence Time: 1.4e+003 hr
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