Try beta.chemspider
3-Chloro-2-methylpropanoic acid
CC(CCl)C(=O)O
InChI=1S/C4H7ClO2/c1-3(2-5)4(6)7/h3H,2H2,1H3,(H,6,7)
AWSSTZZQBPIWKZ-UHFFFAOYSA-N
CSID:141594, http://www.chemspider.com/Chemical-Structure.141594.html (accessed 09:52, May 13, 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) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.23 (Adapted Stein & Brown method) Melting Pt (deg C): 22.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.227 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.09e+004 log Kow used: 1.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-007 atm-m3/mole Group Method: 1.94E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.751E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -4.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.107 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6505 Biowin2 (Non-Linear Model) : 0.5147 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1198 (weeks ) Biowin4 (Primary Survey Model) : 3.9559 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5290 Biowin6 (MITI Non-Linear Model): 0.4582 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7888 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 27.9 Pa (0.209 mm Hg) Log Koa (Koawin est ): 6.107 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-007 Octanol/air (Koa) model: 3.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.89E-006 Mackay model : 8.61E-006 Octanol/air (Koa) model: 2.51E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6476 E-12 cm3/molecule-sec Half-Life = 6.492 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 77.901 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.25E-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: 1.25 (estimated) Volatilization from Water: Henry LC: 1.94E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.341E+004 hours (1392 days) Half-Life from Model Lake : 3.646E+005 hours (1.519E+004 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.397 156 1000 Water 32.7 360 1000 Soil 66.8 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 604 hr
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