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2,5-Dimethyl-5-[(2-methyl-2-propanyl)peroxy]-2-hexanyl hydroperoxide
CC(C)(C)OOC(C)(C)CCC(C)(C)OO
InChI=1S/C12H26O4/c1-10(2,3)15-16-12(6,7)9-8-11(4,5)14-13/h13H,8-9H2,1-7H3
LMYXBQKXPSZHAH-UHFFFAOYSA-N
CSID:124410, http://www.chemspider.com/Chemical-Structure.124410.html (accessed 18:17, May 16, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.33 (Adapted Stein & Brown method) Melting Pt (deg C): 64.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00542 (Modified Grain method) Subcooled liquid VP: 0.0127 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): 10.12 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.651E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -3.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0842 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0450 (months ) Biowin4 (Primary Survey Model) : 3.0493 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3195 Biowin6 (MITI Non-Linear Model): 0.1143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6716 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): 1.69 Pa (0.0127 mm Hg) Log Koa (Koawin est ): 7.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E-006 Octanol/air (Koa) model: 1.96E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.4E-005 Mackay model : 0.000142 Octanol/air (Koa) model: 0.00156 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.9971 E-12 cm3/molecule-sec Half-Life = 1.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.050 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.149E+004 Log Koc: 4.332 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.415 (BCF = 259.9) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 3.44E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 262.1 hours (10.92 days) Half-Life from Model Lake : 2988 hours (124.5 days) Removal In Wastewater Treatment: Total removal: 32.51 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.04 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.609 32.1 1000 Water 13 1.44e+003 1000 Soil 82 2.88e+003 1000 Sediment 4.41 1.3e+004 0 Persistence Time: 1.71e+003 hr
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