6-[(2-Ethyl-5-hydroxyhexyl)oxy]-6-oxohexanoic acid
CCC(CCC(C)O)COC(=O)CCCCC(=O)O
InChI=1S/C14H26O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)
GUWFIYHOYMKEJE-UHFFFAOYSA-N
CSID:136080, http://www.chemspider.com/Chemical-Structure.136080.html (accessed 19:43, Sep 22, 2023)
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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.52 (Adapted Stein & Brown method) Melting Pt (deg C): 136.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-008 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 439.2 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1120.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.11E-013 atm-m3/mole Group Method: 7.92E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.663E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -10.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0225 Biowin2 (Non-Linear Model) : 0.9930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2577 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1959 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8768 Biowin6 (MITI Non-Linear Model): 0.9217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0445 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): 5.72E-005 Pa (4.29E-007 mm Hg) Log Koa (Koawin est ): 13.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0524 Octanol/air (Koa) model: 6.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.655 Mackay model : 0.808 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.8132 E-12 cm3/molecule-sec Half-Life = 0.469 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.731 (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 : 3.416E-002 L/mol-sec Kb Half-Life at pH 8: 234.845 days Kb Half-Life at pH 7: 6.430 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 7.92E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.224E+010 hours (5.102E+008 days) Half-Life from Model Lake : 1.336E+011 hours (5.566E+009 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 7.47e-006 11.3 1000 Water 18.9 208 1000 Soil 80.9 416 1000 Sediment 0.213 1.87e+003 0 Persistence Time: 462 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight