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Bis(2-methyl-2-propanyl) adipate
CC(C)(C)OC(=O)CCCCC(=O)OC(C)(C)C
InChI=1S/C14H26O4/c1-13(2,3)17-11(15)9-7-8-10-12(16)18-14(4,5)6/h7-10H2,1-6H3
QSVAYRBPFFOQMK-UHFFFAOYSA-N
CSID:10361595, http://www.chemspider.com/Chemical-Structure.10361595.html (accessed 12:56, Apr 25, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.74 (Adapted Stein & Brown method) Melting Pt (deg C): -13.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0145 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.55 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.242 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-006 atm-m3/mole Group Method: 1.07E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.526E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -3.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6050 Biowin2 (Non-Linear Model) : 0.9829 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4844 (weeks-months) Biowin4 (Primary Survey Model) : 3.6260 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9664 Biowin6 (MITI Non-Linear Model): 0.9303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1379 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): 1.93 Pa (0.0145 mm Hg) Log Koa (Koawin est ): 7.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E-006 Octanol/air (Koa) model: 1.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.6E-005 Mackay model : 0.000124 Octanol/air (Koa) model: 0.00116 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5420 E-12 cm3/molecule-sec Half-Life = 2.355 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.259 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.01E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 180.6 Log Koc: 2.257 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.781E-002 L/mol-sec Kb Half-Life at pH 8: 167.785 days Kb Half-Life at pH 7: 4.594 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.466 (BCF = 292.3) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 1.07E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 881.2 hours (36.71 days) Half-Life from Model Lake : 9747 hours (406.1 days) Removal In Wastewater Treatment: Total removal: 35.36 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.96 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.11 56.5 1000 Water 15.9 900 1000 Soil 78.2 1.8e+003 1000 Sediment 4.84 8.1e+003 0 Persistence Time: 1.2e+003 hr
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