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- Double-bond stereo
(2E,6E)-2,6-Dimethyl-10-methylene-2,6,11-dodecatrienal
C/C(=C\CCC(=C)C=C)/CC/C=C(\C)/C=O
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+
NOPLRNXKHZRXHT-YFVJMOTDSA-N
CSID:4444867, http://www.chemspider.com/Chemical-Structure.4444867.html (accessed 00:13, Apr 27, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.41 (Adapted Stein & Brown method) Melting Pt (deg C): 15.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00249 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4912 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7366 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.28E-004 atm-m3/mole Group Method: 7.73E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.456E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -1.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9282 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7390 (weeks-months) Biowin4 (Primary Survey Model) : 3.7294 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7158 Biowin6 (MITI Non-Linear Model): 0.7155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3888 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): 0.332 Pa (0.00249 mm Hg) Log Koa (Koawin est ): 7.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04E-006 Octanol/air (Koa) model: 3.47E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000326 Mackay model : 0.000722 Octanol/air (Koa) model: 0.000277 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.1913 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 45.583000 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.203 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000524 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2899 Log Koc: 3.462 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 = 3.677 (BCF = 4752) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 7.73E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 12.7 hours Half-Life from Model Lake : 262.4 hours (10.94 days) Removal In Wastewater Treatment: Total removal: 90.21 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.28 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.011 0.384 1000 Water 5.53 900 1000 Soil 45.4 1.8e+003 1000 Sediment 49.1 8.1e+003 0 Persistence Time: 1.91e+003 hr
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