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- Double-bond stereo
(2E)-2-Heptylidenecyclohexanone
CCCCCC/C=C/1\CCCCC1=O
InChI=1S/C13H22O/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14/h9H,2-8,10-11H2,1H3/b12-9+
CSVZOOMJWBCXPP-FMIVXFBMSA-N
CSID:1291334, http://www.chemspider.com/Chemical-Structure.1291334.html (accessed 10:51, May 11, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.92 (Adapted Stein & Brown method) Melting Pt (deg C): 53.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00356 (Modified Grain method) Subcooled liquid VP: 0.00658 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): 4.589 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.883 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 : 2.06E-004 atm-m3/mole Group Method: 1.58E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.984E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -2.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7703 Biowin2 (Non-Linear Model) : 0.8375 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0456 (weeks ) Biowin4 (Primary Survey Model) : 3.8142 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5844 Biowin6 (MITI Non-Linear Model): 0.7091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3767 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.877 Pa (0.00658 mm Hg) Log Koa (Koawin est ): 6.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42E-006 Octanol/air (Koa) model: 1.43E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000123 Mackay model : 0.000273 Octanol/air (Koa) model: 0.000114 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.8179 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.383 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.000198 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1033 Log Koc: 3.014 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 = 2.914 (BCF = 820.2) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 0.000158 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.588 hours Half-Life from Model Lake : 188.8 hours (7.865 days) Removal In Wastewater Treatment: Total removal: 66.80 percent Total biodegradation: 0.57 percent Total sludge adsorption: 63.92 percent Total to Air: 2.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.193 1.59 1000 Water 17.4 360 1000 Soil 72.3 720 1000 Sediment 10.1 3.24e+003 0 Persistence Time: 478 hr
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