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- Double-bond stereo
(2Z)-2,3-Dichloroacrylic acid
C(=C(/C(=O)O)\Cl)\Cl
InChI=1S/C3H2Cl2O2/c4-1-2(5)3(6)7/h1H,(H,6,7)/b2-1-
YQYHCJZVJNOGBP-UPHRSURJSA-N
CSID:4511338, http://www.chemspider.com/Chemical-Structure.4511338.html (accessed 22:29, Apr 28, 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 208.43 (Adapted Stein & Brown method) Melting Pt (deg C): 29.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.197 (Modified Grain method) Subcooled liquid VP: 0.218 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): 1.626e+004 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9127.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.247E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -5.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5304 Biowin2 (Non-Linear Model) : 0.1135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9059 (weeks ) Biowin4 (Primary Survey Model) : 3.8287 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4823 Biowin6 (MITI Non-Linear Model): 0.1599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9200 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): 29.1 Pa (0.218 mm Hg) Log Koa (Koawin est ): 6.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E-007 Octanol/air (Koa) model: 7.85E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.73E-006 Mackay model : 8.26E-006 Octanol/air (Koa) model: 6.28E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.8613 E-12 cm3/molecule-sec Half-Life = 5.747 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 68.958 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec Half-Life = 320.239 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 5.99E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.661 Log Koc: 0.564 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 = 0.500 (BCF = 3.162) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 1.49E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4666 hours (194.4 days) Half-Life from Model Lake : 5.1E+004 hours (2125 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.1 135 1000 Water 34.6 360 1000 Soil 63.2 720 1000 Sediment 0.0749 3.24e+003 0 Persistence Time: 516 hr
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