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6,10,14-Trimethyl-4,5-pentadecadien-2-one
CC(C)CCCC(C)CCCC(=C=CCC(=O)C)C
InChI=1S/C18H32O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h8,15-16H,6-7,9-12,14H2,1-5H3
KOEOXTZSYDFLAC-UHFFFAOYSA-N
CSID:93081, http://www.chemspider.com/Chemical-Structure.93081.html (accessed 15:56, Jul 6, 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) = 6.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.27 (Adapted Stein & Brown method) Melting Pt (deg C): 38.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00102 (Modified Grain method) Subcooled liquid VP: 0.00134 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): 0.03596 log Kow used: 6.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16289 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 : 2.72E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.870E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.72 (KowWin est) Log Kaw used: -0.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6285 Biowin2 (Non-Linear Model) : 0.2316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5923 (weeks-months) Biowin4 (Primary Survey Model) : 3.4440 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2959 Biowin6 (MITI Non-Linear Model): 0.2070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1770 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): 0.179 Pa (0.00134 mm Hg) Log Koa (Koawin est ): 7.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E-005 Octanol/air (Koa) model: 1.16E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000606 Mackay model : 0.00134 Octanol/air (Koa) model: 0.000926 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.9756 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.284 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.119375 E-17 cm3/molecule-sec Half-Life = 0.278 Days (at 7E11 mol/cm3) Half-Life = 6.677 Hrs Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7910 Log Koc: 3.898 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 = 4.473 (BCF = 2.972e+004) log Kow used: 6.72 (estimated) Volatilization from Water: Henry LC: 0.00272 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.009 hours Half-Life from Model Lake : 158.3 hours (6.595 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.57 percent Total to Air: 0.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0349 1.85 1000 Water 2.3 900 1000 Soil 31.7 1.8e+003 1000 Sediment 66 8.1e+003 0 Persistence Time: 2.73e+003 hr
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