Try beta.chemspider
2,2,4,6,6-Pentamethylheptane
CC(CC(C)(C)C)CC(C)(C)C
InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
VKPSKYDESGTTFR-UHFFFAOYSA-N
CSID:24272, http://www.chemspider.com/Chemical-Structure.24272.html (accessed 07:32, Apr 26, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 151.54 (Adapted Stein & Brown method) Melting Pt (deg C): -41.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46 (Mean VP of Antoine & Grain methods) MP (exp database): -67 deg C BP (exp database): 177.8 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1508 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.093991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E+000 atm-m3/mole Group Method: 2.34E+001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.170E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: 2.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2986 Biowin2 (Non-Linear Model) : 0.0543 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3985 (weeks-months) Biowin4 (Primary Survey Model) : 3.2951 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3916 Biowin6 (MITI Non-Linear Model): 0.3321 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5033 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.5844 BioHC Half-Life (days) : 38.4070 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 179 Pa (1.34 mm Hg) Log Koa (Koawin est ): 3.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E-008 Octanol/air (Koa) model: 5.6E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.06E-007 Mackay model : 1.34E-006 Octanol/air (Koa) model: 4.48E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.9321 E-12 cm3/molecule-sec Half-Life = 1.543 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.516 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.75E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2167 Log Koc: 3.336 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 = 3.873 (BCF = 7464) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 9.35 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.332 hours Half-Life from Model Lake : 124 hours (5.165 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.96 percent Total biodegradation: 0.17 percent Total sludge adsorption: 58.38 percent Total to Air: 41.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.36 37 1000 Water 6.3 900 1000 Soil 6.29 1.8e+003 1000 Sediment 85.1 8.1e+003 0 Persistence Time: 1.11e+003 hr
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