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Tetraethyl 1-dodecene-6,11-diyne-4,4,9,9-tetracarboxylate
O=C(OCC)C(C(=O)OCC)(CC#C)CC#CCC(C(=O)OCC)(C(=O)OCC)C\C=C
InChI=1S/C24H32O8/c1-7-15-23(19(25)29-9-3,20(26)30-10-4)17-13-14-18-24(16-8-2,21(27)31-11-5)22(28)32-12-6/h1,8H,2,9-12,15-18H2,3-6H3
MNYOIGCKIUXRSC-UHFFFAOYSA-N
CSID:9147579, http://www.chemspider.com/Chemical-Structure.9147579.html (accessed 13:18, May 9, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.18 (Adapted Stein & Brown method) Melting Pt (deg C): 179.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.13E-009 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 0.2119 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.55E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.264E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -10.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8629 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3446 (weeks-months) Biowin4 (Primary Survey Model) : 3.8096 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3035 Biowin6 (MITI Non-Linear Model): 0.9772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5241 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): 4.35E-005 Pa (3.26E-007 mm Hg) Log Koa (Koawin est ): 14.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.069 Octanol/air (Koa) model: 208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.714 Mackay model : 0.847 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.5420 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.794 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.206000 E-17 cm3/molecule-sec Half-Life = 0.950 Days (at 7E11 mol/cm3) Half-Life = 22.806 Hrs Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.307E+006 Log Koc: 6.116 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.337E-002 L/mol-sec Kb Half-Life at pH 8: 343.259 days Kb Half-Life at pH 7: 9.398 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.777 (BCF = 598.6) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 9.55E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.298E+009 hours (5.41E+007 days) Half-Life from Model Lake : 1.416E+010 hours (5.902E+008 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 2.81e-005 3.1 1000 Water 9.95 900 1000 Soil 82.2 1.8e+003 1000 Sediment 7.81 8.1e+003 0 Persistence Time: 2e+003 hr
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