3-Methylpentane
CCC(C)CC
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
PFEOZHBOMNWTJB-UHFFFAOYSA-N
CSID:7010, http://www.chemspider.com/Chemical-Structure.7010.html (accessed 03:09, Dec 9, 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) = 3.21 Log Kow (Exper. database match) = 3.60 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 56.26 (Adapted Stein & Brown method) Melting Pt (deg C): -105.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 186 (Mean VP of Antoine & Grain methods) MP (exp database): -162.9 deg C BP (exp database): 63.2 deg C VP (exp database): 1.90E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 31.09 log Kow used: 3.60 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 17.9 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.09 mg/L Wat Sol (Exper. database match) = 17.90 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E+000 atm-m3/mole Group Method: 2.03E+000 atm-m3/mole Exper Database: 1.68E+00 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.784E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (exp database) Log Kaw used: 1.837 (exp database) Log Koa (KOAWIN v1.10 estimate): 1.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7065 Biowin2 (Non-Linear Model) : 0.8563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0087 (weeks ) Biowin4 (Primary Survey Model) : 3.7234 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5052 Biowin6 (MITI Non-Linear Model): 0.7017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4835 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6229 BioHC Half-Life (days) : 4.1967 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.53E+004 Pa (190 mm Hg) Log Koa (Koawin est ): 1.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-010 Octanol/air (Koa) model: 1.42E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.28E-009 Mackay model : 9.47E-009 Octanol/air (Koa) model: 1.14E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7345 E-12 cm3/molecule-sec Half-Life = 1.865 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.382 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.88E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 130.8 Log Koc: 2.117 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 = 2.072 (BCF = 118) log Kow used: 3.60 (expkow database) Volatilization from Water: Henry LC: 1.68 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.9476 hours (56.86 min) Half-Life from Model Lake : 88.18 hours (3.674 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.86 percent Total biodegradation: 0.04 percent Total sludge adsorption: 8.37 percent Total to Air: 91.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 32.4 45 1000 Water 61.7 360 1000 Soil 2.59 720 1000 Sediment 3.36 3.24e+003 0 Persistence Time: 99.5 hr
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