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2-Chloro-N-(chloromethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CCc1cccc(c1N(CCl)C(=O)CCl)C
InChI=1S/C12H15Cl2NO/c1-3-10-6-4-5-9(2)12(10)15(8-14)11(16)7-13/h4-6H,3,7-8H2,1-2H3
GEBJACYJJFWANT-UHFFFAOYSA-N
CSID:157137, http://www.chemspider.com/Chemical-Structure.157137.html (accessed 01:00, Jul 6, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.99 (Adapted Stein & Brown method) Melting Pt (deg C): 128.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-006 (Modified Grain method) Subcooled liquid VP: 3.53E-005 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): 28.78 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84.865 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.830E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -5.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7204 Biowin2 (Non-Linear Model) : 0.3669 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0740 (months ) Biowin4 (Primary Survey Model) : 3.3395 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1766 Biowin6 (MITI Non-Linear Model): 0.0188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5686 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): 0.00471 Pa (3.53E-005 mm Hg) Log Koa (Koawin est ): 9.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000637 Octanol/air (Koa) model: 0.00053 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0225 Mackay model : 0.0485 Octanol/air (Koa) model: 0.0407 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.5025 E-12 cm3/molecule-sec Half-Life = 0.497 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.969 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0355 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 952.8 Log Koc: 2.979 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 = 1.877 (BCF = 75.33) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 2.54E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.718E+004 hours (1549 days) Half-Life from Model Lake : 4.058E+005 hours (1.691E+004 days) Removal In Wastewater Treatment: Total removal: 10.05 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.0881 11.9 1000 Water 11 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 0.652 1.3e+004 0 Persistence Time: 2.29e+003 hr
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