Try beta.chemspider
Acetoxy(4-chlorophenyl)acetic acid
Clc1ccc(cc1)C(OC(=O)C)C(=O)O
InChI=1S/C10H9ClO4/c1-6(12)15-9(10(13)14)7-2-4-8(11)5-3-7/h2-5,9H,1H3,(H,13,14)
MIZLPLOCVAAQMG-UHFFFAOYSA-N
CSID:7991756, http://www.chemspider.com/Chemical-Structure.7991756.html (accessed 22:06, Jun 3, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.52 (Adapted Stein & Brown method) Melting Pt (deg C): 110.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-005 (Modified Grain method) Subcooled liquid VP: 0.00021 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): 1810 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4017.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.52E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.986E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -7.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7031 Biowin2 (Non-Linear Model) : 0.9220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9921 (weeks ) Biowin4 (Primary Survey Model) : 3.9671 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5866 Biowin6 (MITI Non-Linear Model): 0.5123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3642 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): 0.028 Pa (0.00021 mm Hg) Log Koa (Koawin est ): 9.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000107 Octanol/air (Koa) model: 0.000885 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00386 Mackay model : 0.0085 Octanol/air (Koa) model: 0.0661 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5408 E-12 cm3/molecule-sec Half-Life = 2.356 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.267 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.36 Log Koc: 1.287 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.163E-002 L/mol-sec Kb Half-Life at pH 8: 130.161 days Kb Half-Life at pH 7: 3.564 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 5.52E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.604E+006 hours (6.682E+004 days) Half-Life from Model Lake : 1.75E+007 hours (7.29E+005 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.0108 56.5 1000 Water 23.9 360 1000 Soil 76.1 720 1000 Sediment 0.0767 3.24e+003 0 Persistence Time: 698 hr
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