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Dioctyl 2,4,4-trimethylhexanedioate
CCCCCCCCOC(=O)CC(C)(C)CC(C)C(=O)OCCCCCCCC
InChI=1S/C25H48O4/c1-6-8-10-12-14-16-18-28-23(26)21-25(4,5)20-22(3)24(27)29-19-17-15-13-11-9-7-2/h22H,6-21H2,1-5H3
PZUFQXFABCHDMT-UHFFFAOYSA-N
CSID:98324, http://www.chemspider.com/Chemical-Structure.98324.html (accessed 06:08, Jun 13, 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) = 9.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.43 (Adapted Stein & Brown method) Melting Pt (deg C): 54.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-006 (Modified Grain method) Subcooled liquid VP: 4.9E-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): 1.782e-005 log Kow used: 9.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1496e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-004 atm-m3/mole Group Method: 7.73E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.953E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.55 (KowWin est) Log Kaw used: -2.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9324 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9522 (weeks ) Biowin4 (Primary Survey Model) : 4.0950 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9816 Biowin6 (MITI Non-Linear Model): 0.9412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0622 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): 0.000653 Pa (4.9E-006 mm Hg) Log Koa (Koawin est ): 11.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00459 Octanol/air (Koa) model: 0.176 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.142 Mackay model : 0.269 Octanol/air (Koa) model: 0.934 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.4497 E-12 cm3/molecule-sec Half-Life = 0.456 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.474 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.258E+005 Log Koc: 5.354 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.458E-003 L/mol-sec Kb Half-Life at pH 8: 15.063 years Kb Half-Life at pH 7: 150.632 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.55 (estimated) Volatilization from Water: Henry LC: 7.73E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 17.46 hours Half-Life from Model Lake : 360.8 hours (15.03 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.336 10.9 1000 Water 3.69 360 1000 Soil 28.7 720 1000 Sediment 67.3 3.24e+003 0 Persistence Time: 1.27e+003 hr
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