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3-Hydroxy-2-(hydroxymethyl)-2-methylpropyl nonanoate
CCCCCCCCC(=O)OCC(C)(CO)CO
InChI=1S/C14H28O4/c1-3-4-5-6-7-8-9-13(17)18-12-14(2,10-15)11-16/h15-16H,3-12H2,1-2H3
FGFLOEFTQIRCEW-UHFFFAOYSA-N
CSID:95681, http://www.chemspider.com/Chemical-Structure.95681.html (accessed 23:00, Jun 3, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.28 (Adapted Stein & Brown method) Melting Pt (deg C): 113.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-007 (Modified Grain method) Subcooled liquid VP: 8.17E-007 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): 43.03 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 712.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.29E-009 atm-m3/mole Group Method: 7.92E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.679E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -6.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0397 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1701 (weeks ) Biowin4 (Primary Survey Model) : 4.0756 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1661 Biowin6 (MITI Non-Linear Model): 0.9852 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7223 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): 0.000109 Pa (8.17E-007 mm Hg) Log Koa (Koawin est ): 9.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0275 Octanol/air (Koa) model: 0.00157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.499 Mackay model : 0.688 Octanol/air (Koa) model: 0.111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0646 E-12 cm3/molecule-sec Half-Life = 0.561 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.732 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.593 (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 : 9.421E-003 L/mol-sec Kb Half-Life at pH 8: 2.331 years Kb Half-Life at pH 7: 23.313 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.718 (BCF = 52.3) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 5.29E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.786E+005 hours (7441 days) Half-Life from Model Lake : 1.948E+006 hours (8.118E+004 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.156 13.5 1000 Water 17.7 360 1000 Soil 81.7 720 1000 Sediment 0.386 3.24e+003 0 Persistence Time: 713 hr
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