1-[(2-Methyl-2-propanyl)peroxy]-3-propoxy-2-propanol
CCCOCC(COOC(C)(C)C)O
InChI=1S/C10H22O4/c1-5-6-12-7-9(11)8-13-14-10(2,3)4/h9,11H,5-8H2,1-4H3
KLSFNXMIRGINHI-UHFFFAOYSA-N
CSID:125523, http://www.chemspider.com/Chemical-Structure.125523.html (accessed 10:37, Oct 3, 2023)
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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 259.51 (Adapted Stein & Brown method) Melting Pt (deg C): 41.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00125 (Modified Grain method) Subcooled liquid VP: 0.00175 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): 4239 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7952.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.004E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -6.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2768 Biowin2 (Non-Linear Model) : 0.0188 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6825 (weeks-months) Biowin4 (Primary Survey Model) : 3.5164 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4773 Biowin6 (MITI Non-Linear Model): 0.3923 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0028 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): 0.233 Pa (0.00175 mm Hg) Log Koa (Koawin est ): 8.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E-005 Octanol/air (Koa) model: 4.98E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000464 Mackay model : 0.00103 Octanol/air (Koa) model: 0.00397 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.5151 E-12 cm3/molecule-sec Half-Life = 0.362 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.349 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000746 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.7 Log Koc: 1.272 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 = 0.645 (BCF = 4.413) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 6.79E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.238E+005 hours (5160 days) Half-Life from Model Lake : 1.351E+006 hours (5.63E+004 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0629 8.7 1000 Water 28.9 900 1000 Soil 71 1.8e+003 1000 Sediment 0.0867 8.1e+003 0 Persistence Time: 1.19e+003 hr
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