- Double-bond stereo
Ethyl (2E)-7,11-dichloro-7,11-dimethyl-2-dodecenoate
CCOC(=O)/C=C/CCCC(C)(CCCC(C)(C)Cl)Cl
InChI=1S/C16H28Cl2O2/c1-5-20-14(19)10-7-6-8-12-16(4,18)13-9-11-15(2,3)17/h7,10H,5-6,8-9,11-13H2,1-4H3/b10-7+
FYHYCZTVGAHXNJ-JXMROGBWSA-N
CSID:4947616, http://www.chemspider.com/Chemical-Structure.4947616.html (accessed 12:52, Apr 20, 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) = 6.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.75 (Adapted Stein & Brown method) Melting Pt (deg C): 89.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.06E-005 (Modified Grain method) Subcooled liquid VP: 0.000376 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): 0.0132 log Kow used: 6.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.067929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.920E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.83 (KowWin est) Log Kaw used: -1.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.610 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1772 Biowin2 (Non-Linear Model) : 0.0094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8543 (months ) Biowin4 (Primary Survey Model) : 3.1021 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5914 Biowin6 (MITI Non-Linear Model): 0.1544 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0268 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): 0.0501 Pa (0.000376 mm Hg) Log Koa (Koawin est ): 8.610 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.98E-005 Octanol/air (Koa) model: 0.0001 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00216 Mackay model : 0.00476 Octanol/air (Koa) model: 0.00794 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.2311 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 31.8911 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.391 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.025 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00346 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.534E+004 Log Koc: 4.186 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.835E-003 L/mol-sec Kb Half-Life at pH 8: 2.486 years Kb Half-Life at pH 7: 24.859 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.558 (BCF = 3.612e+004) log Kow used: 6.83 (estimated) Volatilization from Water: Henry LC: 0.000406 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.428 hours Half-Life from Model Lake : 199.1 hours (8.295 days) Removal In Wastewater Treatment: Total removal: 93.76 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0791 7.43 1000 Water 1.64 1.44e+003 1000 Soil 32.1 2.88e+003 1000 Sediment 66.2 1.3e+004 0 Persistence Time: 4.31e+003 hr
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