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2-Methyl-2-propanyl 7-methyloctaneperoxoate
CC(C)CCCCCC(=O)OOC(C)(C)C
InChI=1S/C13H26O3/c1-11(2)9-7-6-8-10-12(14)15-16-13(3,4)5/h11H,6-10H2,1-5H3
ZUSDEBDNDIJDMZ-UHFFFAOYSA-N
CSID:106900, http://www.chemspider.com/Chemical-Structure.106900.html (accessed 20:22, Apr 26, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 255.34 (Adapted Stein & Brown method) Melting Pt (deg C): 25.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0201 (Modified Grain method) Subcooled liquid VP: 0.0202 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): 2.414 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1664 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.55E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.524E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -0.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4540 Biowin2 (Non-Linear Model) : 0.1207 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4780 (weeks-months) Biowin4 (Primary Survey Model) : 3.3620 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2929 Biowin6 (MITI Non-Linear Model): 0.1707 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0681 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): 2.69 Pa (0.0202 mm Hg) Log Koa (Koawin est ): 5.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E-006 Octanol/air (Koa) model: 5.02E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.02E-005 Mackay model : 8.91E-005 Octanol/air (Koa) model: 4.02E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2309 E-12 cm3/molecule-sec Half-Life = 1.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.905 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.47E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2044 Log Koc: 3.311 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.711E+002 L/mol-sec Kb Half-Life at pH 8: 31.128 minutes Kb Half-Life at pH 7: 5.188 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.996 (BCF = 990) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 0.00755 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.666 hours Half-Life from Model Lake : 145.4 hours (6.06 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.35 percent Total sludge adsorption: 54.68 percent Total to Air: 31.85 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.62 27.8 1000 Water 8.04 900 1000 Soil 78.5 1.8e+003 1000 Sediment 11.9 8.1e+003 0 Persistence Time: 977 hr
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