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3-Hydroxy-2,2-bis(hydroxymethyl)propyl 3,7,11,15-tetramethylhexadecanoate
O=C(OCC(CO)(CO)CO)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChI=1S/C25H50O5/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-24(29)30-19-25(16-26,17-27)18-28/h20-23,26-28H,6-19H2,1-5H3
GQJAORAMSKXDHG-UHFFFAOYSA-N
CSID:9800894, http://www.chemspider.com/Chemical-Structure.9800894.html (accessed 00:08, Jul 7, 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) = 7.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.40 (Adapted Stein & Brown method) Melting Pt (deg C): 200.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-013 (Modified Grain method) Subcooled liquid VP: 9.47E-012 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): 0.0004437 log Kow used: 7.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27975 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-009 atm-m3/mole Group Method: 8.48E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.711E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.78 (KowWin est) Log Kaw used: -6.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0090 Biowin2 (Non-Linear Model) : 0.9310 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6554 (weeks-months) Biowin4 (Primary Survey Model) : 3.6902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8168 Biowin6 (MITI Non-Linear Model): 0.8404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3746 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.26E-009 Pa (9.47E-012 mm Hg) Log Koa (Koawin est ): 14.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.38E+003 Octanol/air (Koa) model: 82.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.4220 E-12 cm3/molecule-sec Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.256 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6492 Log Koc: 3.812 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.573E-003 L/mol-sec Kb Half-Life at pH 8: 3.941 years Kb Half-Life at pH 7: 39.409 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.236 (BCF = 172) log Kow used: 7.78 (estimated) Volatilization from Water: Henry LC: 4.37E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.78E+005 hours (1.159E+004 days) Half-Life from Model Lake : 3.033E+006 hours (1.264E+005 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0693 6.51 1000 Water 1.86 900 1000 Soil 31.2 1.8e+003 1000 Sediment 66.9 8.1e+003 0 Persistence Time: 3.29e+003 hr
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