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- Double-bond stereo
Hexyl (3E)-2-methyl-3-pentenoate
CCCCCCOC(=O)C(C)/C=C/C
InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5+
BSKRYZBCMPUFRS-WEVVVXLNSA-N
CSID:4896705, http://www.chemspider.com/Chemical-Structure.4896705.html (accessed 20:33, Apr 26, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 242.50 (Adapted Stein & Brown method) Melting Pt (deg C): 1.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0406 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.351 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.668E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -1.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9357 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1995 (weeks ) Biowin4 (Primary Survey Model) : 4.0597 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6759 Biowin6 (MITI Non-Linear Model): 0.8038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2685 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): 5.21 Pa (0.0391 mm Hg) Log Koa (Koawin est ): 5.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.75E-007 Octanol/air (Koa) model: 9.59E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.08E-005 Mackay model : 4.6E-005 Octanol/air (Koa) model: 7.68E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.6980 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 72.2980 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.984 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.775 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.34E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 771 Log Koc: 2.887 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.001E-002 L/mol-sec Kb Half-Life at pH 8: 2.194 years Kb Half-Life at pH 7: 21.938 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.768 (BCF = 586.8) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 0.00198 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.853 hours Half-Life from Model Lake : 138.3 hours (5.762 days) Removal In Wastewater Treatment: Total removal: 70.20 percent Total biodegradation: 0.39 percent Total sludge adsorption: 48.27 percent Total to Air: 21.54 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.221 1.38 1000 Water 15.1 360 1000 Soil 79 720 1000 Sediment 5.76 3.24e+003 0 Persistence Time: 427 hr
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