Try beta.chemspider
3,3,6,6,9,9-Hexamethyl-1,2,4,5,7,8-hexoxonane
CC1(OOC(OOC(OO1)(C)C)(C)C)C
InChI=1S/C9H18O6/c1-7(2)10-12-8(3,4)14-15-9(5,6)13-11-7/h1-6H3
ZTLXICJMNFREPA-UHFFFAOYSA-N
CSID:3582942, http://www.chemspider.com/Chemical-Structure.3582942.html (accessed 13:07, Apr 25, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 263.59 (Adapted Stein & Brown method) Melting Pt (deg C): 64.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00944 (Modified Grain method) Subcooled liquid VP: 0.0221 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): 3.725 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.411E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -3.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0900 Biowin2 (Non-Linear Model) : 0.0049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0717 (months ) Biowin4 (Primary Survey Model) : 3.0668 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2563 Biowin6 (MITI Non-Linear Model): 0.0707 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6440 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): 2.95 Pa (0.0221 mm Hg) Log Koa (Koawin est ): 8.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E-006 Octanol/air (Koa) model: 7.35E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.68E-005 Mackay model : 8.14E-005 Octanol/air (Koa) model: 0.00584 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0037 E-12 cm3/molecule-sec Half-Life = 10.657 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.91E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.394E+004 Log Koc: 4.144 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 = 2.865 (BCF = 732.6) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 3.49E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 251.6 hours (10.48 days) Half-Life from Model Lake : 2870 hours (119.6 days) Removal In Wastewater Treatment: Total removal: 62.69 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.05 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.23 256 1000 Water 10.9 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 14.5 1.3e+004 0 Persistence Time: 1.98e+003 hr
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