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Hexyl 2-hydroxypropanoate
CCCCCCOC(=O)C(C)O
InChI=1S/C9H18O3/c1-3-4-5-6-7-12-9(11)8(2)10/h8,10H,3-7H2,1-2H3
KDPXOGYCOOUWOS-UHFFFAOYSA-N
CSID:453372, http://www.chemspider.com/Chemical-Structure.453372.html (accessed 15:04, Apr 26, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.52 (Adapted Stein & Brown method) Melting Pt (deg C): 17.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00463 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5719 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6474.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.856E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -2.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1059 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4126 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2238 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8959 Biowin6 (MITI Non-Linear Model): 0.9540 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6279 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): 0.592 Pa (0.00444 mm Hg) Log Koa (Koawin est ): 3.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.07E-006 Octanol/air (Koa) model: 2.41E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000183 Mackay model : 0.000405 Octanol/air (Koa) model: 1.93E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.8055 E-12 cm3/molecule-sec Half-Life = 1.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.090 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000294 (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 : 9.482E-001 L/mol-sec Kb Half-Life at pH 8: 8.460 days Kb Half-Life at pH 7: 84.602 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.672 (BCF = 4.695) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 0.00015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.499 hours Half-Life from Model Lake : 181.6 hours (7.566 days) Removal In Wastewater Treatment: Total removal: 8.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 percent Total to Air: 6.92 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.42 26.2 1000 Water 33.8 208 1000 Soil 59.7 416 1000 Sediment 0.0891 1.87e+003 0 Persistence Time: 208 hr
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