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3-Ethyl-2,7-dimethyloctane
CCC(CCCC(C)C)C(C)C
InChI=1S/C12H26/c1-6-12(11(4)5)9-7-8-10(2)3/h10-12H,6-9H2,1-5H3
XEMFRSYZKNPRTA-UHFFFAOYSA-N
CSID:467989, http://www.chemspider.com/Chemical-Structure.467989.html (accessed 13:34, May 4, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 168.69 (Adapted Stein & Brown method) Melting Pt (deg C): -54.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1301 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043576 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]: 3.825E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: 2.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6665 Biowin2 (Non-Linear Model) : 0.6433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8227 (weeks ) Biowin4 (Primary Survey Model) : 3.6020 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2531 Biowin6 (MITI Non-Linear Model): 0.2940 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0446 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1439 BioHC Half-Life (days) : 13.9288 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 271 Pa (2.03 mm Hg) Log Koa (Koawin est ): 3.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E-008 Octanol/air (Koa) model: 6.58E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4E-007 Mackay model : 8.87E-007 Octanol/air (Koa) model: 5.26E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.6068 E-12 cm3/molecule-sec Half-Life = 0.732 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.787 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.44E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3869 Log Koc: 3.588 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 = 3.931 (BCF = 8528) log Kow used: 6.01 (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: 99.95 percent Total biodegradation: 0.18 percent Total sludge adsorption: 58.66 percent Total to Air: 41.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.55 17.6 1000 Water 10.1 360 1000 Soil 13.1 720 1000 Sediment 74.3 3.24e+003 0 Persistence Time: 539 hr
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