- 1 of 1 defined stereocentres
(2S)-2-(2,4,5-Trichlorophenoxy)propanoic acid
C[C@@H](C(=O)O)Oc1cc(c(cc1Cl)Cl)Cl
InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)/t4-/m0/s1
ZLSWBLPERHFHIS-BYPYZUCNSA-N
CSID:600067, http://www.chemspider.com/Chemical-Structure.600067.html (accessed 14:32, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.68 Log Kow (Exper. database match) = 3.80 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.28 (Adapted Stein & Brown method) Melting Pt (deg C): 129.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-006 (Modified Grain method) MP (exp database): 181.6 deg C Subcooled liquid VP: 0.00011 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): 25.96 log Kow used: 3.80 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 71 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 200 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81.997 mg/L Wat Sol (Exper. database match) = 71.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 200.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.06E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.524E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (exp database) Log Kaw used: -6.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2766 Biowin2 (Non-Linear Model) : 0.0185 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2903 (weeks-months) Biowin4 (Primary Survey Model) : 3.4256 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2714 Biowin6 (MITI Non-Linear Model): 0.0357 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4422 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): 0.0147 Pa (0.00011 mm Hg) Log Koa (Koawin est ): 10.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000205 Octanol/air (Koa) model: 0.00418 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00733 Mackay model : 0.0161 Octanol/air (Koa) model: 0.251 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.8523 E-12 cm3/molecule-sec Half-Life = 0.986 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.4 Log Koc: 1.905 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: 3.80 (expkow database) Volatilization from Water: Henry LC: 9.06E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.061E+005 hours (4420 days) Half-Life from Model Lake : 1.157E+006 hours (4.823E+004 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.0618 23.7 1000 Water 11.7 900 1000 Soil 86.5 1.8e+003 1000 Sediment 1.72 8.1e+003 0 Persistence Time: 1.77e+003 hr
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