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1-Isopropoxy-1-oxo-2-propanyl 3,4-dichlorobenzoate
CC(C)OC(=O)C(C)OC(=O)c1ccc(c(c1)Cl)Cl
InChI=1S/C13H14Cl2O4/c1-7(2)18-12(16)8(3)19-13(17)9-4-5-10(14)11(15)6-9/h4-8H,1-3H3
MSBXKYOTHNSJOG-UHFFFAOYSA-N
CSID:3591233, http://www.chemspider.com/Chemical-Structure.3591233.html (accessed 03:48, Apr 27, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.52 (Adapted Stein & Brown method) Melting Pt (deg C): 11.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000498 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.535 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.331 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.409E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -4.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5858 Biowin2 (Non-Linear Model) : 0.9429 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3920 (weeks-months) Biowin4 (Primary Survey Model) : 3.5347 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4286 Biowin6 (MITI Non-Linear Model): 0.1665 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4815 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): 0.0664 Pa (0.000498 mm Hg) Log Koa (Koawin est ): 8.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.52E-005 Octanol/air (Koa) model: 7.62E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00163 Mackay model : 0.0036 Octanol/air (Koa) model: 0.00606 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9332 E-12 cm3/molecule-sec Half-Life = 2.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.018 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00262 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 488.3 Log Koc: 2.689 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.319E-001 L/mol-sec Kb Half-Life at pH 8: 12.695 days Kb Half-Life at pH 7: 126.948 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.368 (BCF = 233.2) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 7.52E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1362 hours (56.74 days) Half-Life from Model Lake : 1.5E+004 hours (625.1 days) Removal In Wastewater Treatment: Total removal: 29.18 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.01 52 1000 Water 15.9 900 1000 Soil 79.5 1.8e+003 1000 Sediment 3.58 8.1e+003 0 Persistence Time: 1.21e+003 hr
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