2,3,4,5-Tetramethylhexane
CC(C)C(C)C(C)C(C)C
InChI=1S/C10H22/c1-7(2)9(5)10(6)8(3)4/h7-10H,1-6H3
BHGNYYIOYPFWKC-UHFFFAOYSA-N
CSID:454838, http://www.chemspider.com/Chemical-Structure.454838.html (accessed 03:03, Dec 8, 2023)
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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 110.23 (Adapted Stein & Brown method) Melting Pt (deg C): -90.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9 (Mean VP of Antoine & Grain methods) BP (exp database): 156.2 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.386 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.7234 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E+000 atm-m3/mole Group Method: 1.41E+001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.268E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: 2.336 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6798 Biowin2 (Non-Linear Model) : 0.7287 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8847 (weeks ) Biowin4 (Primary Survey Model) : 3.6425 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0886 Biowin6 (MITI Non-Linear Model): 0.1342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3047 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0724 BioHC Half-Life (days) : 11.8144 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 476 Pa (3.57 mm Hg) Log Koa (Koawin est ): 2.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.3E-009 Octanol/air (Koa) model: 1.03E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.28E-007 Mackay model : 5.04E-007 Octanol/air (Koa) model: 8.26E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.6461 E-12 cm3/molecule-sec Half-Life = 0.918 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.021 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.66E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 993.5 Log Koc: 2.997 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 = 3.118 (BCF = 1312) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 5.3 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.217 hours Half-Life from Model Lake : 113.3 hours (4.721 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.97 percent Total biodegradation: 0.14 percent Total sludge adsorption: 46.98 percent Total to Air: 52.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 12.2 22 1000 Water 38.5 360 1000 Soil 8.9 720 1000 Sediment 40.4 3.24e+003 0 Persistence Time: 157 hr
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