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5-Ethyl-2-nonanyl chloroacetate
CCCCC(CC)CCC(C)OC(=O)CCl
InChI=1S/C13H25ClO2/c1-4-6-7-12(5-2)9-8-11(3)16-13(15)10-14/h11-12H,4-10H2,1-3H3
WHILRJFVJSPSMF-UHFFFAOYSA-N
CSID:192610, http://www.chemspider.com/Chemical-Structure.192610.html (accessed 21:27, Jul 1, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 288.52 (Adapted Stein & Brown method) Melting Pt (deg C): 17.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00358 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.5979 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-003 atm-m3/mole Group Method: 2.13E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.960E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -1.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.757 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8003 Biowin2 (Non-Linear Model) : 0.9720 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9147 (weeks ) Biowin4 (Primary Survey Model) : 3.8862 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5626 Biowin6 (MITI Non-Linear Model): 0.5039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2871 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): 0.477 Pa (0.00358 mm Hg) Log Koa (Koawin est ): 6.757 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.28E-006 Octanol/air (Koa) model: 1.4E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000227 Mackay model : 0.000503 Octanol/air (Koa) model: 0.000112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.5580 E-12 cm3/molecule-sec Half-Life = 0.735 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.817 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000365 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2364 Log Koc: 3.374 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.590E+000 L/mol-sec Kb Half-Life at pH 8: 1.748 days Kb Half-Life at pH 7: 17.478 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.451 (BCF = 2826) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 0.00213 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.043 hours Half-Life from Model Lake : 154.5 hours (6.44 days) Removal In Wastewater Treatment: Total removal: 88.36 percent Total biodegradation: 0.67 percent Total sludge adsorption: 82.04 percent Total to Air: 5.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.6 17.6 1000 Water 10.7 360 1000 Soil 60.3 720 1000 Sediment 27.4 3.24e+003 0 Persistence Time: 573 hr
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