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- Double-bond stereo
(2E,4E,6E,8E,10E,12E)-2,7,11-Trimethyl-13-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12-tridecahexaenal
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=O)/C)/C
InChI=1S/C25H34O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,19H,10,15,18H2,1-6H3/b8-7+,13-9+,17-16+,20-11+,21-14+,22-12+
BQTOMHXDSCUCFR-PHPDKTIJSA-N
CSID:9317784, http://www.chemspider.com/Chemical-Structure.9317784.html (accessed 18:28, May 3, 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) = 9.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.37 (Adapted Stein & Brown method) Melting Pt (deg C): 131.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-007 (Modified Grain method) Subcooled liquid VP: 1.34E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.314e-005 log Kow used: 9.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.587E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.68 (KowWin est) Log Kaw used: -0.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.600 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6814 Biowin2 (Non-Linear Model) : 0.9703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2347 (months ) Biowin4 (Primary Survey Model) : 3.3852 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2656 Biowin6 (MITI Non-Linear Model): 0.0333 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8748 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): 0.000179 Pa (1.34E-006 mm Hg) Log Koa (Koawin est ): 10.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0168 Octanol/air (Koa) model: 0.00977 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.378 Mackay model : 0.573 Octanol/air (Koa) model: 0.439 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 444.6915 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.318 Min Ozone Reaction: OVERALL Ozone Rate Constant = 25.022400 E-17 cm3/molecule-sec Half-Life = 0.046 Days (at 7E11 mol/cm3) Half-Life = 1.099 Hrs Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.308E+005 Log Koc: 5.634 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 = 1.136 (BCF = 13.67) log Kow used: 9.68 (estimated) Volatilization from Water: Henry LC: 0.00294 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.283 hours Half-Life from Model Lake : 181.9 hours (7.579 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00384 0.378 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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