2,2,3,6-Tetramethyl-6-[(2-methyl-2-butanyl)peroxy]-4-heptyn-3-yl acetate
CCC(C)(C)OOC(C)(C)C#CC(C)(C(C)(C)C)OC(=O)C
InChI=1S/C18H32O4/c1-11-16(6,7)21-22-17(8,9)12-13-18(10,15(3,4)5)20-14(2)19/h11H2,1-10H3
WSNNNLBOCDPDFT-UHFFFAOYSA-N
CSID:3474012, http://www.chemspider.com/Chemical-Structure.3474012.html (accessed 03:44, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.92 (Adapted Stein & Brown method) Melting Pt (deg C): 111.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.57E-005 (Modified Grain method) Subcooled liquid VP: 0.000605 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): 0.08117 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49517 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 : 1.71E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.341E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -3.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.135 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0373 Biowin2 (Non-Linear Model) : 0.0142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8004 (months ) Biowin4 (Primary Survey Model) : 3.0121 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4503 Biowin6 (MITI Non-Linear Model): 0.1384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0987 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): 0.0807 Pa (0.000605 mm Hg) Log Koa (Koawin est ): 9.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.72E-005 Octanol/air (Koa) model: 0.000335 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00134 Mackay model : 0.00297 Octanol/air (Koa) model: 0.0261 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.6965 E-12 cm3/molecule-sec Half-Life = 0.360 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.322 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00215 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.761E+004 Log Koc: 4.441 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.710E-003 L/mol-sec Kb Half-Life at pH 8: 8.104 years Kb Half-Life at pH 7: 81.039 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.904 (BCF = 8025) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 1.71E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 62.32 hours (2.597 days) Half-Life from Model Lake : 828.1 hours (34.51 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.28 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 0.104 8.64 1000 Water 3.07 1.44e+003 1000 Soil 38 2.88e+003 1000 Sediment 58.9 1.3e+004 0 Persistence Time: 3.66e+003 hr
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