Isopentane
CCC(C)C
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
QWTDNUCVQCZILF-UHFFFAOYSA-N
CSID:6308, http://www.chemspider.com/Chemical-Structure.6308.html (accessed 02:59, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 30.18 (Adapted Stein & Brown method) Melting Pt (deg C): -119.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 688 (Mean VP of Antoine & Grain methods) MP (exp database): -159.9 deg C BP (exp database): 27.8 deg C VP (exp database): 6.89E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 184.6 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 48 mg/L (25 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.742 mg/L Wat Sol (Exper. database match) = 48.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E+000 atm-m3/mole Group Method: 1.44E+000 atm-m3/mole Exper Database: 1.40E+00 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.538E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: 1.758 (exp database) Log Koa (KOAWIN v1.10 estimate): 0.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7132 Biowin2 (Non-Linear Model) : 0.8791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0397 (weeks ) Biowin4 (Primary Survey Model) : 3.7436 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4975 Biowin6 (MITI Non-Linear Model): 0.6965 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4575 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5565 BioHC Half-Life (days) : 3.6017 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.19E+004 Pa (689 mm Hg) Log Koa (Koawin est ): 0.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.27E-011 Octanol/air (Koa) model: 2.25E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.18E-009 Mackay model : 2.61E-009 Octanol/air (Koa) model: 1.8E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.0369 E-12 cm3/molecule-sec Half-Life = 2.650 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.795 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.9E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.7 Log Koc: 1.831 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 = 1.397 (BCF = 24.95) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 1.4 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.8671 hours (52.03 min) Half-Life from Model Lake : 80.68 hours (3.362 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.82 percent Total biodegradation: 0.02 percent Total sludge adsorption: 1.46 percent Total to Air: 98.33 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 38.8 65.8 1000 Water 59.7 360 1000 Soil 0.959 720 1000 Sediment 0.601 3.24e+003 0 Persistence Time: 103 hr
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