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1,1'-(2,4-Hexadiyne-1,6-diyl) 9,9'-dimethyl dinonanedioate
COC(=O)CCCCCCCC(=O)OCC#CC#CCOC(=O)CCCCCCCC(=O)OC
InChI=1S/C26H38O8/c1-31-23(27)17-11-5-3-7-13-19-25(29)33-21-15-9-10-16-22-34-26(30)20-14-8-4-6-12-18-24(28)32-2/h3-8,11-14,17-22H2,1-2H3
XMFAZAXTKGTDOY-UHFFFAOYSA-N
CSID:257076, http://www.chemspider.com/Chemical-Structure.257076.html (accessed 20:20, Jul 1, 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) = 6.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.77 (Adapted Stein & Brown method) Melting Pt (deg C): 216.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-010 (Modified Grain method) Subcooled liquid VP: 1.65E-008 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): 0.003069 log Kow used: 6.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0052962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.057E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.45 (KowWin est) Log Kaw used: -9.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2164 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7024 (weeks-months) Biowin4 (Primary Survey Model) : 4.0731 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.4548 Biowin6 (MITI Non-Linear Model): 0.9955 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.7802 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): 2.2E-006 Pa (1.65E-008 mm Hg) Log Koa (Koawin est ): 15.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36 Octanol/air (Koa) model: 2.06E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.1790 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.439 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec Half-Life = 191.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.934E+006 Log Koc: 6.773 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.941E+000 L/mol-sec Kb Half-Life at pH 8: 1.623 days Kb Half-Life at pH 7: 16.234 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.763 (BCF = 580) log Kow used: 6.45 (estimated) Volatilization from Water: Henry LC: 8.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.558E+008 hours (6.493E+006 days) Half-Life from Model Lake : 1.7E+009 hours (7.083E+007 days) Removal In Wastewater Treatment: Total removal: 93.36 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.59 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 0.00219 2.88 1000 Water 2.28 900 1000 Soil 43 1.8e+003 1000 Sediment 54.8 8.1e+003 0 Persistence Time: 3.72e+003 hr
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