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2-Hexen-1-yl formate
CCCC=CCOC=O
InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h4-5,7H,2-3,6H2,1H3
SLWYMCAVYPZTRN-UHFFFAOYSA-N
CSID:21105916, http://www.chemspider.com/Chemical-Structure.21105916.html (accessed 11:31, May 13, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 157.17 (Adapted Stein & Brown method) Melting Pt (deg C): -36.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1607 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1867.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.71E-004 atm-m3/mole Group Method: 6.58E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.012E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -1.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9691 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3545 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1608 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8356 Biowin6 (MITI Non-Linear Model): 0.9332 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5416 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): 349 Pa (2.62 mm Hg) Log Koa (Koawin est ): 3.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.59E-009 Octanol/air (Koa) model: 8.09E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.1E-007 Mackay model : 6.87E-007 Octanol/air (Koa) model: 6.47E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.3593 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 67.9593 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.126 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.889 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): 4.99E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.89 Log Koc: 1.662 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.253E+001 L/mol-sec Kb Half-Life at pH 8: 4.527 hours Kb Half-Life at pH 7: 1.886 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.891 (BCF = 7.781) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 0.000658 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.163 hours Half-Life from Model Lake : 118.5 hours (4.938 days) Removal In Wastewater Treatment: Total removal: 23.87 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.84 percent Total to Air: 21.95 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.816 1.41 1000 Water 38.3 208 1000 Soil 60.8 416 1000 Sediment 0.132 1.87e+003 0 Persistence Time: 148 hr
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