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- Double-bond stereo
(2E)-2-Butene-1,4-diyl dibutanoate
CCCC(=O)OC/C=C/COC(=O)CCC
InChI=1S/C12H20O4/c1-3-7-11(13)15-9-5-6-10-16-12(14)8-4-2/h5-6H,3-4,7-10H2,1-2H3/b6-5+
OGJKSGMVEHGEKF-AATRIKPKSA-N
CSID:14207681, http://www.chemspider.com/Chemical-Structure.14207681.html (accessed 10:55, Apr 28, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.87 (Adapted Stein & Brown method) Melting Pt (deg C): -28.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.011 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 65.17 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 146.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-006 atm-m3/mole Group Method: 6.43E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.070E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -3.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9872 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9751 (weeks ) Biowin4 (Primary Survey Model) : 3.9763 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0301 Biowin6 (MITI Non-Linear Model): 0.9707 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0295 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): 1.48 Pa (0.0111 mm Hg) Log Koa (Koawin est ): 7.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E-006 Octanol/air (Koa) model: 3.1E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.32E-005 Mackay model : 0.000162 Octanol/air (Koa) model: 0.000248 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.7333 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 70.3333 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.046 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.825 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): 0.000118 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 126.2 Log Koc: 2.101 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.595E-001 L/mol-sec Kb Half-Life at pH 8: 22.313 days Kb Half-Life at pH 7: 223.127 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.715 (BCF = 51.88) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 6.43E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1377 hours (57.39 days) Half-Life from Model Lake : 1.515E+004 hours (631.3 days) Removal In Wastewater Treatment: Total removal: 7.11 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.142 1.39 1000 Water 25.2 360 1000 Soil 74.1 720 1000 Sediment 0.548 3.24e+003 0 Persistence Time: 460 hr
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