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Hexyl valerate
CCCCCCOC(=O)CCCC
InChI=1S/C11H22O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h3-10H2,1-2H3
YERFHJZYNMRVLO-UHFFFAOYSA-N
CSID:63860, http://www.chemspider.com/Chemical-Structure.63860.html (accessed 16:40, Apr 25, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.67 (Adapted Stein & Brown method) Melting Pt (deg C): 1.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0972 (Mean VP of Antoine & Grain methods) MP (exp database): -57.5 deg C BP (exp database): 225.8 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 10.87 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-003 atm-m3/mole Group Method: 1.77E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.192E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -1.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0499 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5244 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3461 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8978 Biowin6 (MITI Non-Linear Model): 0.9556 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4213 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): 12.2 Pa (0.0912 mm Hg) Log Koa (Koawin est ): 5.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47E-007 Octanol/air (Koa) model: 7.1E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.91E-006 Mackay model : 1.97E-005 Octanol/air (Koa) model: 5.68E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.4786 E-12 cm3/molecule-sec Half-Life = 1.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.249 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.43E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 466.3 Log Koc: 2.669 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec Kb Half-Life at pH 8: 150.863 days Kb Half-Life at pH 7: 4.130 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.612 (BCF = 40.97) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 0.00177 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.844 hours Half-Life from Model Lake : 134.6 hours (5.607 days) Removal In Wastewater Treatment: Total removal: 63.49 percent Total biodegradation: 0.32 percent Total sludge adsorption: 38.63 percent Total to Air: 24.54 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.41 24.5 1000 Water 19.1 208 1000 Soil 73.5 416 1000 Sediment 2.96 1.87e+003 0 Persistence Time: 266 hr
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