2-Methyl-2-butanyl 7,7-dimethyloctaneperoxoate
CCC(C)(C)OOC(=O)CCCCCC(C)(C)C
InChI=1S/C15H30O3/c1-7-15(5,6)18-17-13(16)11-9-8-10-12-14(2,3)4/h7-12H2,1-6H3
ZIDNXYVJSYJXPE-UHFFFAOYSA-N
CSID:98810, http://www.chemspider.com/Chemical-Structure.98810.html (accessed 08:50, Apr 19, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.79 (Adapted Stein & Brown method) Melting Pt (deg C): 52.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00282 (Modified Grain method) Subcooled liquid VP: 0.00511 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): 0.264 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.85669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.632E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -0.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2567 Biowin2 (Non-Linear Model) : 0.0162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2039 (months ) Biowin4 (Primary Survey Model) : 3.1680 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3776 Biowin6 (MITI Non-Linear Model): 0.1911 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1539 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): 0.681 Pa (0.00511 mm Hg) Log Koa (Koawin est ): 6.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.4E-006 Octanol/air (Koa) model: 2.48E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000159 Mackay model : 0.000352 Octanol/air (Koa) model: 1.99E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.1608 E-12 cm3/molecule-sec Half-Life = 1.311 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000256 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5796 Log Koc: 3.763 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 = 3.723 (BCF = 5284) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 0.0133 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.711 hours Half-Life from Model Lake : 153.5 hours (6.394 days) Removal In Wastewater Treatment: Total removal: 93.40 percent Total biodegradation: 0.59 percent Total sludge adsorption: 80.30 percent Total to Air: 12.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.618 31.5 1000 Water 3.19 1.44e+003 1000 Soil 54 2.88e+003 1000 Sediment 42.1 1.3e+004 0 Persistence Time: 2.46e+003 hr
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