3,3,6-Trimethyl-1,5-heptadien-4-one
CC(=CC(=O)C(C)(C)C=C)C
InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3
OTYVBQZXUNBRTK-UHFFFAOYSA-N
CSID:61641, http://www.chemspider.com/Chemical-Structure.61641.html (accessed 02:52, Apr 20, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 183.85 (Adapted Stein & Brown method) Melting Pt (deg C): -22.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 172 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 127.93 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 : 1.49E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.293E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -2.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4980 Biowin2 (Non-Linear Model) : 0.2093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6281 (weeks-months) Biowin4 (Primary Survey Model) : 3.4524 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4710 Biowin6 (MITI Non-Linear Model): 0.3905 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5024 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): 135 Pa (1.01 mm Hg) Log Koa (Koawin est ): 5.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E-008 Octanol/air (Koa) model: 4.95E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.05E-007 Mackay model : 1.78E-006 Octanol/air (Koa) model: 3.96E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.8428 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.213 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 95.52 Log Koc: 1.980 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 = 1.675 (BCF = 47.36) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 0.000149 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.107 hours Half-Life from Model Lake : 170.1 hours (7.087 days) Removal In Wastewater Treatment: Total removal: 12.83 percent Total biodegradation: 0.12 percent Total sludge adsorption: 6.16 percent Total to Air: 6.54 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.118 1.45 1000 Water 14.9 900 1000 Soil 84.6 1.8e+003 1000 Sediment 0.415 8.1e+003 0 Persistence Time: 860 hr
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