- Double-bond stereo
Butyl (2E)-2-butenoate
CCCCOC(=O)/C=C/C
InChI=1S/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+
GWCTUKHUBWMAMI-GQCTYLIASA-N
CSID:4517968, http://www.chemspider.com/Chemical-Structure.4517968.html (accessed 14:57, Mar 29, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 176.55 (Adapted Stein & Brown method) Melting Pt (deg C): -33.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 480.5 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 988.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-004 atm-m3/mole Group Method: 1.23E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.439E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -1.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9625 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3235 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1406 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7943 Biowin6 (MITI Non-Linear Model): 0.9047 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): 139 Pa (1.04 mm Hg) Log Koa (Koawin est ): 4.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E-008 Octanol/air (Koa) model: 7.21E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.81E-007 Mackay model : 1.73E-006 Octanol/air (Koa) model: 5.77E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.4433 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 27.1033 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.251 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.736 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.26E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 74.33 Log Koc: 1.871 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.497E-003 L/mol-sec Kb Half-Life at pH 8: 2.929 years Kb Half-Life at pH 7: 29.295 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.312 (BCF = 20.53) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 0.000123 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.893 hours Half-Life from Model Lake : 175.2 hours (7.299 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.22 percent Total to Air: 5.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.8 8.63 1000 Water 26.5 208 1000 Soil 71.5 416 1000 Sediment 0.183 1.87e+003 0 Persistence Time: 252 hr
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