2,4,4-Trimethyl-2-pentanyl 2-ethylhexaneperoxoate
CCCCC(CC)C(=O)OOC(C)(C)CC(C)(C)C
InChI=1S/C16H32O3/c1-8-10-11-13(9-2)14(17)18-19-16(6,7)12-15(3,4)5/h13H,8-12H2,1-7H3
RFLMOBVJXKBPQW-UHFFFAOYSA-N
CSID:81947, http://www.chemspider.com/Chemical-Structure.81947.html (accessed 12:23, Apr 18, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.98 (Adapted Stein & Brown method) Melting Pt (deg C): 52.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00204 (Modified Grain method) Subcooled liquid VP: 0.00369 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): 0.0968 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43955 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.554E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -0.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3584 Biowin2 (Non-Linear Model) : 0.0785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4712 (weeks-months) Biowin4 (Primary Survey Model) : 3.4169 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2362 Biowin6 (MITI Non-Linear Model): 0.0865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7430 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): 0.492 Pa (0.00369 mm Hg) Log Koa (Koawin est ): 6.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.1E-006 Octanol/air (Koa) model: 4.9E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00022 Mackay model : 0.000488 Octanol/air (Koa) model: 3.92E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.6176 E-12 cm3/molecule-sec Half-Life = 1.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.894 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000354 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.004E+004 Log Koc: 4.002 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.707E+000 L/mol-sec Kb Half-Life at pH 8: 19.833 hours Kb Half-Life at pH 7: 8.264 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.045 (BCF = 1.108e+004) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 0.0177 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.739 hours Half-Life from Model Lake : 157.4 hours (6.557 days) Removal In Wastewater Treatment: Total removal: 94.05 percent Total biodegradation: 0.66 percent Total sludge adsorption: 85.95 percent Total to Air: 7.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.589 29.8 1000 Water 3.14 900 1000 Soil 39.7 1.8e+003 1000 Sediment 56.6 8.1e+003 0 Persistence Time: 2.16e+003 hr
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