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Bis(2-methyl-2-butanyl) dicarbonate
CCC(C)(C)OC(=O)OC(=O)OC(C)(C)CC
InChI=1S/C12H22O5/c1-7-11(3,4)16-9(13)15-10(14)17-12(5,6)8-2/h7-8H2,1-6H3
PGWKKYVDHYLHNF-UHFFFAOYSA-N
CSID:3778400, http://www.chemspider.com/Chemical-Structure.3778400.html (accessed 06:30, Jun 13, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.22 (Adapted Stein & Brown method) Melting Pt (deg C): 8.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00499 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 91.26 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 166.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.772E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -0.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2624 Biowin2 (Non-Linear Model) : 0.0192 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2306 (months ) Biowin4 (Primary Survey Model) : 3.1855 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2159 Biowin6 (MITI Non-Linear Model): 0.0567 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2578 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): 0.665 Pa (0.00499 mm Hg) Log Koa (Koawin est ): 3.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.51E-006 Octanol/air (Koa) model: 9.86E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000163 Mackay model : 0.000361 Octanol/air (Koa) model: 7.89E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3013 E-12 cm3/molecule-sec Half-Life = 3.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.879 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000262 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 187.5 Log Koc: 2.273 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 = 1.495 (BCF = 31.24) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 0.00431 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.815 hours Half-Life from Model Lake : 151.4 hours (6.308 days) Removal In Wastewater Treatment: Total removal: 63.97 percent Total biodegradation: 0.06 percent Total sludge adsorption: 2.85 percent Total to Air: 61.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 17.2 77.8 1000 Water 34.1 1.44e+003 1000 Soil 48.1 2.88e+003 1000 Sediment 0.604 1.3e+004 0 Persistence Time: 258 hr
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