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- Double-bond stereo
(3E)-3-Octen-2-yl 3-bromobenzoate
CCCC/C=C/C(C)OC(=O)c1cccc(c1)Br
InChI=1S/C15H19BrO2/c1-3-4-5-6-8-12(2)18-15(17)13-9-7-10-14(16)11-13/h6-12H,3-5H2,1-2H3/b8-6+
UOEBIVUSZSTAHC-SOFGYWHQSA-N
CSID:4509873, http://www.chemspider.com/Chemical-Structure.4509873.html (accessed 03:49, 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) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.32 (Adapted Stein & Brown method) Melting Pt (deg C): 97.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-005 (Modified Grain method) Subcooled liquid VP: 0.00018 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): 0.1029 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.87506 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.84E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.433E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -2.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7717 Biowin2 (Non-Linear Model) : 0.9445 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8140 (weeks ) Biowin4 (Primary Survey Model) : 3.7432 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4404 Biowin6 (MITI Non-Linear Model): 0.3218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0856 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): 0.024 Pa (0.00018 mm Hg) Log Koa (Koawin est ): 8.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000125 Octanol/air (Koa) model: 5.04E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00449 Mackay model : 0.0099 Octanol/air (Koa) model: 0.00401 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.0666 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 71.6666 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.003 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.791 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0072 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8006 Log Koc: 3.903 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.687E-001 L/mol-sec Kb Half-Life at pH 8: 47.564 days Kb Half-Life at pH 7: 1.302 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.818 (BCF = 6575) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 8.84E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 13.48 hours Half-Life from Model Lake : 295 hours (12.29 days) Removal In Wastewater Treatment: Total removal: 91.53 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.65 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0852 1.38 1000 Water 8.34 360 1000 Soil 41.4 720 1000 Sediment 50.2 3.24e+003 0 Persistence Time: 837 hr
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