Try beta.chemspider
- Double-bond stereo
4,4'-(1,4-Butanediyl) 1,1'-bis(4-methylpentyl) (2E,2'E)bis(-2-butenedioate)
CC(CCCOC(=O)/C=C/C(=O)OCCCCOC(=O)/C=C/C(=O)OCCCC(C)C)C
InChI=1S/C24H38O8/c1-19(2)9-7-17-31-23(27)13-11-21(25)29-15-5-6-16-30-22(26)12-14-24(28)32-18-8-10-20(3)4/h11-14,19-20H,5-10,15-18H2,1-4H3/b13-11+,14-12+
SLBPRXCMHSPKKO-PHEQNACWSA-N
CSID:4942295, http://www.chemspider.com/Chemical-Structure.4942295.html (accessed 03:58, Jul 4, 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) = 7.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.92 (Adapted Stein & Brown method) Melting Pt (deg C): 97.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-008 (Modified Grain method) Subcooled liquid VP: 2.48E-007 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): 0.000286 log Kow used: 7.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10942 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-011 atm-m3/mole Group Method: 6.43E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.018E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.83 (KowWin est) Log Kaw used: -9.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2279 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7555 (weeks ) Biowin4 (Primary Survey Model) : 4.1077 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1540 Biowin6 (MITI Non-Linear Model): 0.9700 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8393 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): 3.31E-005 Pa (2.48E-007 mm Hg) Log Koa (Koawin est ): 17.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0907 Octanol/air (Koa) model: 3.9E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.766 Mackay model : 0.879 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.0903 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 36.9523 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.658 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.473 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec [Trans-] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.274 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.226E+006 Log Koc: 6.088 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.496E-001 L/mol-sec Kb Half-Life at pH 8: 8.448 days Kb Half-Life at pH 7: 84.479 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.171 (BCF = 148.2) log Kow used: 7.83 (estimated) Volatilization from Water: Henry LC: 6.43E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.941E+010 hours (8.089E+008 days) Half-Life from Model Lake : 2.118E+011 hours (8.824E+009 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 2.43e-006 6.99 1000 Water 3.17 360 1000 Soil 40.3 720 1000 Sediment 56.5 3.24e+003 0 Persistence Time: 1.63e+003 hr
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