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- Double-bond stereo
(2E,6E)-3,7,9-Trimethyl-2,6-decadienal
CC(C)C/C(=C/CC/C(=C/C=O)/C)/C
InChI=1S/C13H22O/c1-11(2)10-13(4)7-5-6-12(3)8-9-14/h7-9,11H,5-6,10H2,1-4H3/b12-8+,13-7+
INLBYQNSKXMVTI-SWZPTJTJSA-N
CSID:4941338, http://www.chemspider.com/Chemical-Structure.4941338.html (accessed 13:59, Apr 28, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 260.63 (Adapted Stein & Brown method) Melting Pt (deg C): -4.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0154 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.405 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.80E-004 atm-m3/mole Group Method: 1.77E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.156E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -1.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9397 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7921 (weeks ) Biowin4 (Primary Survey Model) : 3.7640 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6570 Biowin6 (MITI Non-Linear Model): 0.7277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4054 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.05 Pa (0.0154 mm Hg) Log Koa (Koawin est ): 6.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E-006 Octanol/air (Koa) model: 4.83E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.28E-005 Mackay model : 0.000117 Octanol/air (Koa) model: 3.86E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.7632 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.918 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.182999 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.350 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 8.48E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 813.5 Log Koc: 2.910 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 = 3.031 (BCF = 1073) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 0.000177 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.034 hours Half-Life from Model Lake : 182.7 hours (7.613 days) Removal In Wastewater Treatment: Total removal: 73.32 percent Total biodegradation: 0.62 percent Total sludge adsorption: 70.76 percent Total to Air: 1.94 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.056 0.465 1000 Water 16.4 360 1000 Soil 70 720 1000 Sediment 13.5 3.24e+003 0 Persistence Time: 494 hr
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