2-Methyl-2-propanyl 3-hydroxy-3-isopropyl-2,4-dimethylpentanoate
CC(C)C(C(C)C)(C(C)C(=O)OC(C)(C)C)O
InChI=1S/C14H28O3/c1-9(2)14(16,10(3)4)11(5)12(15)17-13(6,7)8/h9-11,16H,1-8H3
LAFRBXLKGGBMSE-UHFFFAOYSA-N
CSID:2074163, http://www.chemspider.com/Chemical-Structure.2074163.html (accessed 02:23, Jun 1, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 267.35 (Adapted Stein & Brown method) Melting Pt (deg C): 39.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000785 (Modified Grain method) Subcooled liquid VP: 0.00107 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): 40.92 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 319.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-007 atm-m3/mole Group Method: 1.47E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.169E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -5.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4375 Biowin2 (Non-Linear Model) : 0.5428 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3751 (weeks-months) Biowin4 (Primary Survey Model) : 3.4172 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3154 Biowin6 (MITI Non-Linear Model): 0.1933 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7947 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): 0.143 Pa (0.00107 mm Hg) Log Koa (Koawin est ): 9.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E-005 Octanol/air (Koa) model: 0.000307 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000759 Mackay model : 0.00168 Octanol/air (Koa) model: 0.024 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.5076 E-12 cm3/molecule-sec Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.935 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 55.39 Log Koc: 1.743 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.240E-005 L/mol-sec Kb Half-Life at pH 8: 1771.708 years Kb Half-Life at pH 7: 1.772E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.278 (BCF = 189.7) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 1.47E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6228 hours (259.5 days) Half-Life from Model Lake : 6.807E+004 hours (2836 days) Removal In Wastewater Treatment: Total removal: 24.51 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.22 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.338 13.9 1000 Water 15.3 900 1000 Soil 81.7 1.8e+003 1000 Sediment 2.66 8.1e+003 0 Persistence Time: 1.26e+003 hr
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