2,3,6-Trichlorophenyl acetate
CC(=O)Oc1c(ccc(c1Cl)Cl)Cl
InChI=1S/C8H5Cl3O2/c1-4(12)13-8-6(10)3-2-5(9)7(8)11/h2-3H,1H3
NIXCFOKFBOFURO-UHFFFAOYSA-N
CSID:455349, http://www.chemspider.com/Chemical-Structure.455349.html (accessed 15:49, Apr 19, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.49 (Adapted Stein & Brown method) Melting Pt (deg C): 68.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00192 (Modified Grain method) Subcooled liquid VP: 0.00492 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): 26.48 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.285E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -2.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.487 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2605 Biowin2 (Non-Linear Model) : 0.0864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1903 (months ) Biowin4 (Primary Survey Model) : 3.2352 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3788 Biowin6 (MITI Non-Linear Model): 0.0879 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4693 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): 0.656 Pa (0.00492 mm Hg) Log Koa (Koawin est ): 6.487 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.57E-006 Octanol/air (Koa) model: 7.53E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000165 Mackay model : 0.000366 Octanol/air (Koa) model: 6.03E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2491 E-12 cm3/molecule-sec Half-Life = 42.941 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000265 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 327.6 Log Koc: 2.515 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.788E+000 L/mol-sec Kb Half-Life at pH 8: 2.118 days Kb Half-Life at pH 7: 21.178 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.013 (BCF = 103) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 2.64E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 35.9 hours (1.496 days) Half-Life from Model Lake : 521.4 hours (21.72 days) Removal In Wastewater Treatment: Total removal: 14.65 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.22 percent Total to Air: 1.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.18 1.03e+003 1000 Water 13 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 1.18 1.3e+004 0 Persistence Time: 1.59e+003 hr
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