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- Double-bond stereo
(2E,5E)-6-Ethyl-5,7-dimethyl-2,5-octadien-4-one
O=C(/C=C/C)/C(=C(/C(C)C)CC)C
InChI=1S/C12H20O/c1-6-8-12(13)10(5)11(7-2)9(3)4/h6,8-9H,7H2,1-5H3/b8-6+,11-10+
OAIOUVQABBXKGI-UMYLGFLZSA-N
CSID:9063796, http://www.chemspider.com/Chemical-Structure.9063796.html (accessed 08:36, Apr 23, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 232.71 (Adapted Stein & Brown method) Melting Pt (deg C): -14.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.105 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 17.91 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.566 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 : 1.94E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.391E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -2.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6685 Biowin2 (Non-Linear Model) : 0.4989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7783 (weeks ) Biowin4 (Primary Survey Model) : 3.5654 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3067 Biowin6 (MITI Non-Linear Model): 0.2039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2406 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): 13.3 Pa (0.1 mm Hg) Log Koa (Koawin est ): 6.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E-007 Octanol/air (Koa) model: 3.72E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.13E-006 Mackay model : 1.8E-005 Octanol/air (Koa) model: 2.98E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.8878 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 64.5478 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.074 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.988 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 48.628120 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 49.196873 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.566 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.559 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 386.7 Log Koc: 2.587 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 = 2.443 (BCF = 277.6) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 0.000194 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.422 hours Half-Life from Model Lake : 171.7 hours (7.156 days) Removal In Wastewater Treatment: Total removal: 38.46 percent Total biodegradation: 0.33 percent Total sludge adsorption: 32.45 percent Total to Air: 5.67 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0694 0.498 1000 Water 18.8 360 1000 Soil 78.3 720 1000 Sediment 2.85 3.24e+003 0 Persistence Time: 438 hr
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