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Hexyl chloroacetate
CCCCCCOC(=O)CCl
InChI=1S/C8H15ClO2/c1-2-3-4-5-6-11-8(10)7-9/h2-7H2,1H3
OJGRZJILAIHWIY-UHFFFAOYSA-N
CSID:199495, http://www.chemspider.com/Chemical-Structure.199495.html (accessed 02:12, Jul 2, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 223.67 (Adapted Stein & Brown method) Melting Pt (deg C): -2.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.109 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 130.3 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 176.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-004 atm-m3/mole Group Method: 1.90E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.967E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -1.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8337 Biowin2 (Non-Linear Model) : 0.9895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0697 (weeks ) Biowin4 (Primary Survey Model) : 3.9874 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8224 Biowin6 (MITI Non-Linear Model): 0.8546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7519 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 13.5 Pa (0.101 mm Hg) Log Koa (Koawin est ): 5.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E-007 Octanol/air (Koa) model: 2.83E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.05E-006 Mackay model : 1.78E-005 Octanol/air (Koa) model: 2.27E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8141 E-12 cm3/molecule-sec Half-Life = 1.570 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.836 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.29E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 137.1 Log Koc: 2.137 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.511E+000 L/mol-sec Kb Half-Life at pH 8: 1.068 days Kb Half-Life at pH 7: 10.680 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.674 (BCF = 47.16) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 0.00019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.483 hours Half-Life from Model Lake : 171.9 hours (7.162 days) Removal In Wastewater Treatment: Total removal: 14.16 percent Total biodegradation: 0.12 percent Total sludge adsorption: 6.01 percent Total to Air: 8.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.72 37.7 1000 Water 20.4 360 1000 Soil 75.5 720 1000 Sediment 0.396 3.24e+003 0 Persistence Time: 420 hr
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