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2-Ethyl-2-methylbutanoyl chloride
ClC(=O)C(C)(CC)CC
InChI=1S/C7H13ClO/c1-4-7(3,5-2)6(8)9/h4-5H2,1-3H3
XNAQEDQKXCHDIW-UHFFFAOYSA-N
CSID:9291351, http://www.chemspider.com/Chemical-Structure.9291351.html (accessed 17:45, May 23, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 152.74 (Adapted Stein & Brown method) Melting Pt (deg C): -23.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1937 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3763.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.594E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -0.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.821 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4929 Biowin2 (Non-Linear Model) : 0.3047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6586 (weeks-months) Biowin4 (Primary Survey Model) : 3.4799 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4376 Biowin6 (MITI Non-Linear Model): 0.3896 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3151 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): 556 Pa (4.17 mm Hg) Log Koa (Koawin est ): 2.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.4E-009 Octanol/air (Koa) model: 1.63E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.95E-007 Mackay model : 4.32E-007 Octanol/air (Koa) model: 1.3E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.1502 E-12 cm3/molecule-sec Half-Life = 1.312 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.748 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.13E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.44 Log Koc: 1.585 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 = 0.742 (BCF = 5.517) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 0.00274 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.505 hours Half-Life from Model Lake : 118.6 hours (4.943 days) Removal In Wastewater Treatment: Total removal: 52.97 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.20 percent Total to Air: 51.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 18.7 31.5 1000 Water 60 900 1000 Soil 21.1 1.8e+003 1000 Sediment 0.201 8.1e+003 0 Persistence Time: 140 hr
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