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- Double-bond stereo
Methyl (2E)-2,4-dichloro-3-methyl-2-butenoate
C/C(=C(/C(=O)OC)\Cl)/CCl
InChI=1S/C6H8Cl2O2/c1-4(3-7)5(8)6(9)10-2/h3H2,1-2H3/b5-4+
LOGDSODNVVKTBD-SNAWJCMRSA-N
CSID:558965, http://www.chemspider.com/Chemical-Structure.558965.html (accessed 04:46, Jun 12, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.54 (Adapted Stein & Brown method) Melting Pt (deg C): -18.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.223 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 444.1 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2017.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.209E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -2.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6118 Biowin2 (Non-Linear Model) : 0.6864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5885 (weeks-months) Biowin4 (Primary Survey Model) : 3.6114 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5638 Biowin6 (MITI Non-Linear Model): 0.2456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8455 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): 27.5 Pa (0.206 mm Hg) Log Koa (Koawin est ): 5.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E-007 Octanol/air (Koa) model: 2.81E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.95E-006 Mackay model : 8.74E-006 Octanol/air (Koa) model: 2.25E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8531 E-12 cm3/molecule-sec Half-Life = 1.561 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.729 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.146396 E-17 cm3/molecule-sec Half-Life = 7.828 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 6.34E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 59.73 Log Koc: 1.776 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.174 (BCF = 14.93) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 5.75E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 15.16 hours Half-Life from Model Lake : 278.8 hours (11.62 days) Removal In Wastewater Treatment: Total removal: 5.79 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.75 percent Total to Air: 2.94 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.86 31.2 1000 Water 22.2 900 1000 Soil 75.7 1.8e+003 1000 Sediment 0.161 8.1e+003 0 Persistence Time: 779 hr
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