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- Double-bond stereo
Dioctyl (2Z)-2-butenedioate
CCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCC
InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15-
TVWTZAGVNBPXHU-NXVVXOECSA-N
CSID:4938521, http://www.chemspider.com/Chemical-Structure.4938521.html (accessed 10:07, Apr 25, 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) = 8.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.57 (Adapted Stein & Brown method) Melting Pt (deg C): 10.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-005 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0008739 log Kow used: 8.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011036 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.32E-006 atm-m3/mole Group Method: 1.54E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.856E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.09 (KowWin est) Log Kaw used: -3.524 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1507 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3238 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3525 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0916 Biowin6 (MITI Non-Linear Model): 0.9758 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6020 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): 0.00483 Pa (3.62E-005 mm Hg) Log Koa (Koawin est ): 11.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000622 Octanol/air (Koa) model: 0.101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.022 Mackay model : 0.0474 Octanol/air (Koa) model: 0.89 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.3479 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 28.2789 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.693 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.539 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0347 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.689E+004 Log Koc: 4.228 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.926E-001 L/mol-sec Kb Half-Life at pH 8: 27.413 days Kb Half-Life at pH 7: 274.127 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.818 (BCF = 65.84) log Kow used: 8.09 (estimated) Volatilization from Water: Henry LC: 1.54E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 703.4 hours (29.31 days) Half-Life from Model Lake : 7829 hours (326.2 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.552 9.11 1000 Water 5.7 208 1000 Soil 30.2 416 1000 Sediment 63.5 1.87e+003 0 Persistence Time: 679 hr
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