- Double-bond stereo
(2E,4E)-8-Bromo-6,7-dichloro-3,7-dimethyl-2,4-octadienal
C/C(=C\C=O)/C=C/C(C(C)(CBr)Cl)Cl CopyCopied
InChI=1S/C10H13BrCl2O/c1-8(5-6-14)3-4-9(12)10(2,13)7-11/h3-6,9H,7H2,1-2H3/b4-3+,8-5+ CopyCopied
SGOCPOPBYBKLBI-SALQQRKASA-N CopyCopied
CSID:17214536, http://www.chemspider.com/Chemical-Structure.17214536.html (accessed 03:28, Jan 17, 2021) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.72 (Adapted Stein & Brown method) Melting Pt (deg C): 61.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00051 (Modified Grain method) Subcooled liquid VP: 0.0011 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): 4.218 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.773E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -3.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4365 Biowin2 (Non-Linear Model) : 0.0190 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0289 (months ) Biowin4 (Primary Survey Model) : 3.2922 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4156 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4346 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): 0.147 Pa (0.0011 mm Hg) Log Koa (Koawin est ): 7.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E-005 Octanol/air (Koa) model: 1.86E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000738 Mackay model : 0.00163 Octanol/air (Koa) model: 0.00148 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.2447 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.909 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.475600 E-17 cm3/molecule-sec Half-Life = 0.209 Days (at 7E11 mol/cm3) Half-Life = 5.023 Hrs Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 700.7 Log Koc: 2.846 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 = 2.423 (BCF = 264.9) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 3.71E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 275.1 hours (11.46 days) Half-Life from Model Lake : 3146 hours (131.1 days) Removal In Wastewater Treatment: Total removal: 32.99 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.51 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0621 2.17 1000 Water 13.1 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 4.55 1.3e+004 0 Persistence Time: 1.67e+003 hr
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