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2-Ethylhexyl 3-(2,2-dihydroxyethoxy)propanoate
O=C(OCC(CC)CCCC)CCOCC(O)O
InChI=1S/C13H26O5/c1-3-5-6-11(4-2)9-18-13(16)7-8-17-10-12(14)15/h11-12,14-15H,3-10H2,1-2H3
CJPBPRSWCIIMGJ-UHFFFAOYSA-N
CSID:9667455, http://www.chemspider.com/Chemical-Structure.9667455.html (accessed 05:44, Jun 2, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.83 (Adapted Stein & Brown method) Melting Pt (deg C): 107.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-007 (Modified Grain method) Subcooled liquid VP: 1.57E-006 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): 238.4 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53111 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-011 atm-m3/mole Group Method: 3.08E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.562E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -8.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8754 Biowin2 (Non-Linear Model) : 0.9822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3692 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2164 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8939 Biowin6 (MITI Non-Linear Model): 0.9292 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4156 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): 0.000209 Pa (1.57E-006 mm Hg) Log Koa (Koawin est ): 11.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0143 Octanol/air (Koa) model: 0.0311 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.341 Mackay model : 0.534 Octanol/air (Koa) model: 0.713 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.4464 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.315 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.438 (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 : 4.253E-002 L/mol-sec Kb Half-Life at pH 8: 188.618 days Kb Half-Life at pH 7: 5.164 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.038 (BCF = 10.92) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 3.51E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.702E+007 hours (1.126E+006 days) Half-Life from Model Lake : 2.947E+008 hours (1.228E+007 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 0.00166 4.63 1000 Water 21 208 1000 Soil 78.9 416 1000 Sediment 0.09 1.87e+003 0 Persistence Time: 449 hr
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