- Double-bond stereo
(5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one
CC(=CCC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)C
InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+
LTUMRKDLVGQMJU-IUBLYSDUSA-N
CSID:1361472, http://www.chemspider.com/Chemical-Structure.1361472.html (accessed 10:55, Apr 19, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.71 (Adapted Stein & Brown method) Melting Pt (deg C): 23.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000608 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.04178 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-003 atm-m3/mole Group Method: 1.23E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.025E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -0.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.459 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6294 Biowin2 (Non-Linear Model) : 0.2367 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5967 (weeks-months) Biowin4 (Primary Survey Model) : 3.4469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3662 Biowin6 (MITI Non-Linear Model): 0.1888 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0183 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): 0.0811 Pa (0.000608 mm Hg) Log Koa (Koawin est ): 7.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.7E-005 Octanol/air (Koa) model: 7.06E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00133 Mackay model : 0.00295 Octanol/air (Koa) model: 0.000565 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 270.4455 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.476 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00214 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.304E+004 Log Koc: 4.115 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 = 4.424 (BCF = 2.657e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 0.000123 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.364 hours Half-Life from Model Lake : 238 hours (9.916 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.82 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00309 0.174 1000 Water 2.41 900 1000 Soil 30.7 1.8e+003 1000 Sediment 66.9 8.1e+003 0 Persistence Time: 2.82e+003 hr
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