- 1 of 1 defined stereocentres
Methyl (2S)-2-(2,4-dichlorophenoxy)propanoate
CC(C(=O)OC)Oc1ccc(cc1Cl)Cl
InChI=1S/C10H10Cl2O3/c1-6(10(13)14-2)15-9-4-3-7(11)5-8(9)12/h3-6H,1-2H3/t6-/m0/s1
SCHCPDWDIOTCMJ-LURJTMIESA-N
CSID:9120032, http://www.chemspider.com/Chemical-Structure.9120032.html (accessed 12:39, Mar 29, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.16 (Adapted Stein & Brown method) Melting Pt (deg C): 74.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000859 (Modified Grain method) Subcooled liquid VP: 0.00252 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): 34.89 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.070E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -3.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5702 Biowin2 (Non-Linear Model) : 0.8543 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3176 (weeks-months) Biowin4 (Primary Survey Model) : 3.4638 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4972 Biowin6 (MITI Non-Linear Model): 0.2620 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2299 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): 0.336 Pa (0.00252 mm Hg) Log Koa (Koawin est ): 7.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E-006 Octanol/air (Koa) model: 3.2E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000322 Mackay model : 0.000714 Octanol/air (Koa) model: 0.000256 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.8866 E-12 cm3/molecule-sec Half-Life = 1.817 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.804 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000518 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 260.2 Log Koc: 2.415 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.266E-001 L/mol-sec Kb Half-Life at pH 8: 63.341 days Kb Half-Life at pH 7: 1.734 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.857 (BCF = 71.99) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 3.92E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 237.3 hours (9.889 days) Half-Life from Model Lake : 2722 hours (113.4 days) Removal In Wastewater Treatment: Total removal: 9.73 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.38 percent Total to Air: 0.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.19 43.6 1000 Water 18.1 900 1000 Soil 79.9 1.8e+003 1000 Sediment 0.858 8.1e+003 0 Persistence Time: 1.07e+003 hr
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