2-Methyl-2-propanyl 6-hydroxyhexanoate
CC(C)(C)OC(=O)CCCCCO
InChI=1S/C10H20O3/c1-10(2,3)13-9(12)7-5-4-6-8-11/h11H,4-8H2,1-3H3
AKNVIQFNWMMKEE-UHFFFAOYSA-N
CSID:14090176, http://www.chemspider.com/Chemical-Structure.14090176.html (accessed 04:11, Apr 20, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 260.61 (Adapted Stein & Brown method) Melting Pt (deg C): 36.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00128 (Modified Grain method) Subcooled liquid VP: 0.00163 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): 2003 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2983.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-008 atm-m3/mole Group Method: 1.54E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.583E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -5.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8069 Biowin2 (Non-Linear Model) : 0.9783 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8712 (weeks ) Biowin4 (Primary Survey Model) : 3.7811 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9728 Biowin6 (MITI Non-Linear Model): 0.9587 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6977 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): 0.217 Pa (0.00163 mm Hg) Log Koa (Koawin est ): 7.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E-005 Octanol/air (Koa) model: 2.19E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000498 Mackay model : 0.0011 Octanol/air (Koa) model: 0.00175 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2580 E-12 cm3/molecule-sec Half-Life = 1.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.864 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000801 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.391E-002 L/mol-sec Kb Half-Life at pH 8: 335.569 days Kb Half-Life at pH 7: 9.187 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.021 (BCF = 10.49) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 1.54E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.217E+004 hours (2174 days) Half-Life from Model Lake : 5.692E+005 hours (2.372E+004 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.25 27.7 1000 Water 21.5 360 1000 Soil 78.1 720 1000 Sediment 0.101 3.24e+003 0 Persistence Time: 681 hr
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