Try beta.chemspider
1,1-Diethoxy-3,5,5-trimethylhexane
CCOC(CC(C)CC(C)(C)C)OCC
InChI=1S/C13H28O2/c1-7-14-12(15-8-2)9-11(3)10-13(4,5)6/h11-12H,7-10H2,1-6H3
SXOLJHFGARCGQT-UHFFFAOYSA-N
CSID:2287796, http://www.chemspider.com/Chemical-Structure.2287796.html (accessed 02:20, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 222.52 (Adapted Stein & Brown method) Melting Pt (deg C): -1.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.174 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.609 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.635 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.60E-004 atm-m3/mole Group Method: 1.62E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.832E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -1.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2341 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4916 (weeks-months) Biowin4 (Primary Survey Model) : 3.3627 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2378 Biowin6 (MITI Non-Linear Model): 0.1300 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7178 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): 21.7 Pa (0.163 mm Hg) Log Koa (Koawin est ): 5.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E-007 Octanol/air (Koa) model: 2.01E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.99E-006 Mackay model : 1.1E-005 Octanol/air (Koa) model: 1.61E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.5105 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.666 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.01E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.08 Log Koc: 1.756 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.733 (BCF = 540.3) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 0.00086 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.502 hours Half-Life from Model Lake : 150.6 hours (6.277 days) Removal In Wastewater Treatment: Total removal: 62.38 percent Total biodegradation: 0.43 percent Total sludge adsorption: 49.35 percent Total to Air: 12.59 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.613 9.33 1000 Water 8.98 900 1000 Soil 84.3 1.8e+003 1000 Sediment 6.15 8.1e+003 0 Persistence Time: 993 hr
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