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Methyl 2-hexyl-2-hydroperoxynonanoate
CCCCCCCC(CCCCCC)(C(=O)OC)OO
InChI=1S/C16H32O4/c1-4-6-8-10-12-14-16(20-18,15(17)19-3)13-11-9-7-5-2/h18H,4-14H2,1-3H3
GVIUJTMURHTCNG-UHFFFAOYSA-N
CSID:267438, http://www.chemspider.com/Chemical-Structure.267438.html (accessed 06:03, May 5, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.64 (Adapted Stein & Brown method) Melting Pt (deg C): 110.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-005 (Modified Grain method) Subcooled liquid VP: 0.000127 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): 0.3574 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.068649 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.933E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -3.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8173 Biowin2 (Non-Linear Model) : 0.9930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0865 (weeks ) Biowin4 (Primary Survey Model) : 4.0453 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8102 Biowin6 (MITI Non-Linear Model): 0.8614 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0854 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0169 Pa (0.000127 mm Hg) Log Koa (Koawin est ): 9.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000177 Octanol/air (Koa) model: 0.000323 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00636 Mackay model : 0.014 Octanol/air (Koa) model: 0.0252 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.5672 E-12 cm3/molecule-sec Half-Life = 0.547 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.836E+004 Log Koc: 4.453 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.250E-004 L/mol-sec Kb Half-Life at pH 8: 97.610 years Kb Half-Life at pH 7: 976.095 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.450 (BCF = 282.1) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 4.57E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 219.3 hours (9.138 days) Half-Life from Model Lake : 2535 hours (105.6 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.98 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.76 13.1 1000 Water 13.6 360 1000 Soil 50.6 720 1000 Sediment 35 3.24e+003 0 Persistence Time: 692 hr
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