2-Methylpentyl 2-methylpentanoate
CCCC(C)COC(=O)C(C)CCC
InChI=1S/C12H24O2/c1-5-7-10(3)9-14-12(13)11(4)8-6-2/h10-11H,5-9H2,1-4H3
UMFWRNLJDQMTFR-UHFFFAOYSA-N
CSID:143492, http://www.chemspider.com/Chemical-Structure.143492.html (accessed 12:21, Apr 19, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 225.84 (Adapted Stein & Brown method) Melting Pt (deg C): -8.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.097 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.696 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-003 atm-m3/mole Group Method: 4.66E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.444E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -1.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8264 Biowin2 (Non-Linear Model) : 0.9858 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8967 (weeks ) Biowin4 (Primary Survey Model) : 3.7877 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6073 Biowin6 (MITI Non-Linear Model): 0.7711 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4879 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): 12.1 Pa (0.091 mm Hg) Log Koa (Koawin est ): 5.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47E-007 Octanol/air (Koa) model: 1.19E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.93E-006 Mackay model : 1.98E-005 Octanol/air (Koa) model: 9.53E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3057 E-12 cm3/molecule-sec Half-Life = 0.946 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.353 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.44E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 677 Log Koc: 2.831 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.591E-003 L/mol-sec Kb Half-Life at pH 8: 2.893 years Kb Half-Life at pH 7: 28.933 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.877 (BCF = 754.1) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 0.00466 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.622 hours Half-Life from Model Lake : 136.4 hours (5.682 days) Removal In Wastewater Treatment: Total removal: 81.21 percent Total biodegradation: 0.36 percent Total sludge adsorption: 51.01 percent Total to Air: 29.85 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.76 22.7 1000 Water 14.2 360 1000 Soil 75.5 720 1000 Sediment 7.56 3.24e+003 0 Persistence Time: 439 hr
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