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Hexyl 2-methyl-2-butenoate
CCCCCCOC(=O)C(=CC)C
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3
JTCIUOKKVACNCK-UHFFFAOYSA-N
CSID:26188, http://www.chemspider.com/Chemical-Structure.26188.html (accessed 00:27, Apr 24, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 230.32 (Adapted Stein & Brown method) Melting Pt (deg C): -7.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0769 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 15.2 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.36E-004 atm-m3/mole Group Method: 1.54E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.227E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -1.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9424 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2305 (weeks ) Biowin4 (Primary Survey Model) : 4.0799 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7621 Biowin6 (MITI Non-Linear Model): 0.8683 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5079 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): 9.68 Pa (0.0726 mm Hg) Log Koa (Koawin est ): 5.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.1E-007 Octanol/air (Koa) model: 8.85E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.12E-005 Mackay model : 2.48E-005 Octanol/air (Koa) model: 7.08E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.0804 E-12 cm3/molecule-sec Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.371 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1.8E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 418 Log Koc: 2.621 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.658E-003 L/mol-sec Kb Half-Life at pH 8: 13.243 years Kb Half-Life at pH 7: 132.432 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.490 (BCF = 309.2) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 0.00154 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.901 hours Half-Life from Model Lake : 134.6 hours (5.607 days) Removal In Wastewater Treatment: Total removal: 57.34 percent Total biodegradation: 0.28 percent Total sludge adsorption: 31.44 percent Total to Air: 25.62 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.4 2.4 1000 Water 16 360 1000 Soil 80.8 720 1000 Sediment 2.77 3.24e+003 0 Persistence Time: 408 hr
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