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- Double-bond stereo
(3E,8E)-2,9,13-Trimethyl-3,8,12-tetradecatrien-5-one
CC(C)/C=C/C(=O)CC/C=C(\C)/CCC=C(C)C
InChI=1S/C17H28O/c1-14(2)8-6-9-16(5)10-7-11-17(18)13-12-15(3)4/h8,10,12-13,15H,6-7,9,11H2,1-5H3/b13-12+,16-10+
VWZUNTDYSCRWEC-XTQLBDSXSA-N
CSID:1395342, http://www.chemspider.com/Chemical-Structure.1395342.html (accessed 20:12, May 15, 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) = 6.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.47 (Adapted Stein & Brown method) Melting Pt (deg C): 11.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00147 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.09616 log Kow used: 6.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19238 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 : 1.32E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.997E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.32 (KowWin est) Log Kaw used: -1.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6361 Biowin2 (Non-Linear Model) : 0.2745 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6277 (weeks-months) Biowin4 (Primary Survey Model) : 3.4671 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2647 Biowin6 (MITI Non-Linear Model): 0.1210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3097 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): 0.196 Pa (0.00147 mm Hg) Log Koa (Koawin est ): 7.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E-005 Octanol/air (Koa) model: 9.51E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000553 Mackay model : 0.00122 Octanol/air (Koa) model: 0.00076 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.0444 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 240.8844 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.548 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.533 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 86.568748 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 87.137497 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.318 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.316 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7070 Log Koc: 3.849 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 = 4.169 (BCF = 1.474e+004) log Kow used: 6.32 (estimated) Volatilization from Water: Henry LC: 0.00132 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.307 hours Half-Life from Model Lake : 157.3 hours (6.555 days) Removal In Wastewater Treatment: Total removal: 93.21 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.94 percent Total to Air: 0.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00584 0.246 1000 Water 2.84 900 1000 Soil 36.2 1.8e+003 1000 Sediment 60.9 8.1e+003 0 Persistence Time: 2.39e+003 hr
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