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- Double-bond stereo
Bis(3-phenylpropyl) (2E)-2-butenedioate
c1ccc(cc1)CCCOC(=O)/C=C/C(=O)OCCCc2ccccc2
InChI=1S/C22H24O4/c23-21(25-17-7-13-19-9-3-1-4-10-19)15-16-22(24)26-18-8-14-20-11-5-2-6-12-20/h1-6,9-12,15-16H,7-8,13-14,17-18H2/b16-15+
DWRDTESCPZZBBH-FOCLMDBBSA-N
CSID:4845429, http://www.chemspider.com/Chemical-Structure.4845429.html (accessed 04:08, Jun 8, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.84 (Adapted Stein & Brown method) Melting Pt (deg C): 78.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.05E-007 (Modified Grain method) Subcooled liquid VP: 1.94E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01402 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036135 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-009 atm-m3/mole Group Method: 2.13E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.001E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -6.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2936 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5951 (weeks-months) Biowin4 (Primary Survey Model) : 3.6699 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5320 Biowin6 (MITI Non-Linear Model): 0.4927 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3752 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000259 Pa (1.94E-006 mm Hg) Log Koa (Koawin est ): 13.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0116 Octanol/air (Koa) model: 8.34 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.295 Mackay model : 0.481 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.3991 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 26.3301 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.053 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.875 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): 0.388 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6E+004 Log Koc: 4.778 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.569E-001 L/mol-sec Kb Half-Life at pH 8: 12.211 days Kb Half-Life at pH 7: 122.110 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.377 (BCF = 2.381e+004) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 2.13E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.16E+007 hours (2.15E+006 days) Half-Life from Model Lake : 5.629E+008 hours (2.346E+007 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 0.000109 9.79 1000 Water 2.08 900 1000 Soil 42.6 1.8e+003 1000 Sediment 55.3 8.1e+003 0 Persistence Time: 3.85e+003 hr
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