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- Double-bond stereo
(3Z,5E)-8-Bromo-4,7-dichloro-3,7-dimethyl-3,5-octadien-1-yl acetate
C/C(=C(\C=C\C(C)(CBr)Cl)/Cl)/CCOC(=O)C
InChI=1S/C12H17BrCl2O2/c1-9(5-7-17-10(2)16)11(14)4-6-12(3,15)8-13/h4,6H,5,7-8H2,1-3H3/b6-4+,11-9-
CLBWWJUVFJDYMJ-ZVPURADCSA-N
CSID:8603010, http://www.chemspider.com/Chemical-Structure.8603010.html (accessed 03:41, Jul 4, 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.67 (Adapted Stein & Brown method) Melting Pt (deg C): 78.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000123 (Modified Grain method) Subcooled liquid VP: 0.000398 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): 0.1652 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0336 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.371E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -2.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3050 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0495 (months ) Biowin4 (Primary Survey Model) : 3.2610 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3606 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6957 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): 0.0531 Pa (0.000398 mm Hg) Log Koa (Koawin est ): 8.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.65E-005 Octanol/air (Koa) model: 3.09E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00204 Mackay model : 0.0045 Octanol/air (Koa) model: 0.00247 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.0586 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.849 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.893817 E-17 cm3/molecule-sec Half-Life = 0.234 Days (at 7E11 mol/cm3) Half-Life = 5.620 Hrs Fraction sorbed to airborne particulates (phi): 0.00327 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2833 Log Koc: 3.452 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.208E-001 L/mol-sec Kb Half-Life at pH 8: 66.387 days Kb Half-Life at pH 7: 1.818 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.456 (BCF = 2860) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 4.88E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 24.15 hours (1.006 days) Half-Life from Model Lake : 419 hours (17.46 days) Removal In Wastewater Treatment: Total removal: 86.94 percent Total biodegradation: 0.73 percent Total sludge adsorption: 86.00 percent Total to Air: 0.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0595 2.83 1000 Water 5.61 1.44e+003 1000 Soil 54.8 2.88e+003 1000 Sediment 39.6 1.3e+004 0 Persistence Time: 2.53e+003 hr
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