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- Double-bond stereo
(3Z)-3-Hexen-1-yl 2-oxopropanoate
CC/C=C\CCOC(=O)C(=O)C
InChI=1S/C9H14O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5H,3,6-7H2,1-2H3/b5-4-
LKNXTZXOBHAYSR-PLNGDYQASA-N
CSID:4515658, http://www.chemspider.com/Chemical-Structure.4515658.html (accessed 04:20, 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) = 1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 234.48 (Adapted Stein & Brown method) Melting Pt (deg C): 14.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0619 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4917 log Kow used: 1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1961.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.819E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.28 (KowWin est) Log Kaw used: -3.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9491 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2616 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1002 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7109 Biowin6 (MITI Non-Linear Model): 0.8088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4620 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): 7.84 Pa (0.0588 mm Hg) Log Koa (Koawin est ): 5.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E-007 Octanol/air (Koa) model: 4.52E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.38E-005 Mackay model : 3.06E-005 Octanol/air (Koa) model: 3.61E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.5902 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 68.1902 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.118 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.882 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): 2.22E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.54 Log Koc: 1.244 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.288 (BCF = 1.943) log Kow used: 1.28 (estimated) Volatilization from Water: Henry LC: 2.53E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 303.2 hours (12.64 days) Half-Life from Model Lake : 3418 hours (142.4 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.293 1.41 1000 Water 39.1 208 1000 Soil 60.6 416 1000 Sediment 0.0791 1.87e+003 0 Persistence Time: 240 hr
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