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- Double-bond stereo
(3Z,7Z)-10-Isopropylidene-3,7-dimethyl-3,7-cyclodecadien-1-one
C/C/1=C/CC(=C(C)C)C(=O)C/C(=C\CC1)/C
InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8-,13-7-
CAULGCQHVOVVRN-SVGXSMIJSA-N
CSID:4476415, http://www.chemspider.com/Chemical-Structure.4476415.html (accessed 07:54, Apr 25, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.43 (Adapted Stein & Brown method) Melting Pt (deg C): 73.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000462 (Modified Grain method) Subcooled liquid VP: 0.00133 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): 0.8354 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.9921 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 : 4.61E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.589E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -1.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.135 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) : 0.2732 Biowin6 (MITI Non-Linear Model): 0.1343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5012 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): 0.177 Pa (0.00133 mm Hg) Log Koa (Koawin est ): 7.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E-005 Octanol/air (Koa) model: 3.35E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000611 Mackay model : 0.00135 Octanol/air (Koa) model: 0.000268 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.2761 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.774 Min Ozone Reaction: OVERALL Ozone Rate Constant = 134.059372 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.310 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2318 Log Koc: 3.365 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 = 3.469 (BCF = 2944) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 0.000461 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.384 hours Half-Life from Model Lake : 160.8 hours (6.701 days) Removal In Wastewater Treatment: Total removal: 87.44 percent Total biodegradation: 0.72 percent Total sludge adsorption: 85.26 percent Total to Air: 1.47 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00774 0.168 1000 Water 6.24 900 1000 Soil 60.3 1.8e+003 1000 Sediment 33.5 8.1e+003 0 Persistence Time: 1.43e+003 hr
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