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butane
[CH2]CC[CH2]
InChI=1S/C4H8/c1-3-4-2/h1-4H2
OMIVCRYZSXDGAB-UHFFFAOYSA-N
Date of deprecation: 23:38, Dec 12, 2013 Reason for deprecation: Deprecate record: bad valence - obvious name-to-structure error
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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) = 2.31 Log Kow (Exper. database match) = 2.89 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 19.58 (Adapted Stein & Brown method) Melting Pt (deg C): -120.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E+003 (Mean VP of Antoine & Grain methods) MP (exp database): -138.2 deg C BP (exp database): -0.5 deg C VP (exp database): 1.82E+03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 135.6 log Kow used: 2.89 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 61.2 mg/L (25 deg C) Exper. Ref: MCAULIFFE,C (1966) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.475 mg/L Wat Sol (Exper. database match) = 61.20 Exper. Ref: MCAULIFFE,C (1966) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.69E-001 atm-m3/mole Group Method: 8.48E-001 atm-m3/mole Exper Database: 9.50E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.286E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (exp database) Log Kaw used: 1.589 (exp database) Log Koa (KOAWIN v1.10 estimate): 1.301 Log Koa (experimental database): 1.530 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8283 Biowin2 (Non-Linear Model) : 0.9825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3691 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0329 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6389 Biowin6 (MITI Non-Linear Model): 0.8514 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4112 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5392 BioHC Half-Life (days) : 3.4614 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.43E+005 Pa (1.82E+003 mm Hg) Log Koa (Exp database): 1.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E-011 Octanol/air (Koa) model: 8.32E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.47E-010 Mackay model : 9.89E-010 Octanol/air (Koa) model: 6.65E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.6322 E-12 cm3/molecule-sec Half-Life = 4.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 48.762 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.18E-010 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.79 Log Koc: 1.641 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 = 1.525 (BCF = 33.52) log Kow used: 2.89 (expkow database) Volatilization from Water: Henry LC: 0.95 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.7784 hours (46.70 min) Half-Life from Model Lake : 72.42 hours (3.017 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.73 percent Total biodegradation: 0.02 percent Total sludge adsorption: 2.03 percent Total to Air: 97.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 47.9 101 1000 Water 50.1 208 1000 Soil 1.38 416 1000 Sediment 0.531 1.87e+003 0 Persistence Time: 97.3 hr
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