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- Double-bond stereo
(2E,4Z,6E)-4,8-Dichloro-3,7-dimethyl-2,4,6-octatrienal
C/C(=C\C=C(\C(=C\C=O)\C)/Cl)/CCl
InChI=1S/C10H12Cl2O/c1-8(7-11)3-4-10(12)9(2)5-6-13/h3-6H,7H2,1-2H3/b8-3+,9-5+,10-4-
LXFNLDHOISLYSZ-BEFBDZAPSA-N
CSID:17214535, http://www.chemspider.com/Chemical-Structure.17214535.html (accessed 00:50, Apr 25, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.90 (Adapted Stein & Brown method) Melting Pt (deg C): 14.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00333 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 13.98 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 285.17 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 : 5.56E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.867E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -2.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7051 Biowin2 (Non-Linear Model) : 0.9668 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3909 (weeks-months) Biowin4 (Primary Survey Model) : 3.5270 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5427 Biowin6 (MITI Non-Linear Model): 0.1442 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5756 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): 0.444 Pa (0.00333 mm Hg) Log Koa (Koawin est ): 6.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.76E-006 Octanol/air (Koa) model: 1.03E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000244 Mackay model : 0.00054 Octanol/air (Koa) model: 8.24E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.8906 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.648 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.859605 E-17 cm3/molecule-sec Half-Life = 1.333 Days (at 7E11 mol/cm3) Half-Life = 31.996 Hrs Fraction sorbed to airborne particulates (phi): 0.000392 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 471.7 Log Koc: 2.674 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 = 2.362 (BCF = 230.1) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 5.56E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 17.1 hours Half-Life from Model Lake : 310.6 hours (12.94 days) Removal In Wastewater Treatment: Total removal: 30.86 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.52 percent Total to Air: 2.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.161 2.99 1000 Water 14.4 900 1000 Soil 82.2 1.8e+003 1000 Sediment 3.24 8.1e+003 0 Persistence Time: 1.04e+003 hr
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