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Ethyl 3,3-bis[(2-methyl-2-propanyl)peroxy]butanoate
CCOC(=O)CC(C)(OOC(C)(C)C)OOC(C)(C)C
InChI=1S/C14H28O6/c1-9-16-11(15)10-14(8,19-17-12(2,3)4)20-18-13(5,6)7/h9-10H2,1-8H3
HARQWLDROVMFJE-UHFFFAOYSA-N
CSID:97808, http://www.chemspider.com/Chemical-Structure.97808.html (accessed 03:22, May 6, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.84 (Adapted Stein & Brown method) Melting Pt (deg C): 78.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000648 (Modified Grain method) Subcooled liquid VP: 0.00208 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): 0.8111 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7565 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 : 1.97E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.074E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -4.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2307 Biowin2 (Non-Linear Model) : 0.0968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0569 (months ) Biowin4 (Primary Survey Model) : 3.1946 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4910 Biowin6 (MITI Non-Linear Model): 0.2214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5794 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): 0.277 Pa (0.00208 mm Hg) Log Koa (Koawin est ): 9.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-005 Octanol/air (Koa) model: 0.000272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000391 Mackay model : 0.000865 Octanol/air (Koa) model: 0.0213 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.1888 E-12 cm3/molecule-sec Half-Life = 3.354 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 40.251 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000628 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.072E+004 Log Koc: 4.030 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.825E-003 L/mol-sec Kb Half-Life at pH 8: 5.742 years Kb Half-Life at pH 7: 57.424 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.109 (BCF = 1285) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 1.97E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 509.9 hours (21.25 days) Half-Life from Model Lake : 5706 hours (237.8 days) Removal In Wastewater Treatment: Total removal: 76.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.38 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 0.735 80.5 1000 Water 9.03 1.44e+003 1000 Soil 65.5 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 2.24e+003 hr
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