(2,3,4-Trichlorophenoxy)acetic acid
c1cc(c(c(c1OCC(=O)O)Cl)Cl)Cl
InChI=1S/C8H5Cl3O3/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13/h1-2H,3H2,(H,12,13)
QMSFHWZMMPPKIR-UHFFFAOYSA-N
CSID:129620, http://www.chemspider.com/Chemical-Structure.129620.html (accessed 12:03, Sep 25, 2023)
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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.68 (Adapted Stein & Brown method) Melting Pt (deg C): 128.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-005 (Modified Grain method) Subcooled liquid VP: 0.000142 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): 89.73 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 159.72 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 : 6.83E-009 atm-m3/mole Group Method: 4.66E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.945E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -6.554 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2833 Biowin2 (Non-Linear Model) : 0.0224 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3213 (weeks-months) Biowin4 (Primary Survey Model) : 3.4458 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4128 Biowin6 (MITI Non-Linear Model): 0.0847 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1708 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): 0.0189 Pa (0.000142 mm Hg) Log Koa (Koawin est ): 9.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000158 Octanol/air (Koa) model: 0.0016 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00569 Mackay model : 0.0125 Octanol/air (Koa) model: 0.113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.0826 E-12 cm3/molecule-sec Half-Life = 1.758 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.101 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 49.64 Log Koc: 1.696 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: 3.26 (estimated) Volatilization from Water: Henry LC: 6.83E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.37E+005 hours (5709 days) Half-Life from Model Lake : 1.495E+006 hours (6.229E+004 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.049 42.2 1000 Water 12.3 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.508 8.1e+003 0 Persistence Time: 1.76e+003 hr
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