3-Methyl-1-butyne
CC(C)C#C
InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3
USCSRAJGJYMJFZ-UHFFFAOYSA-N
CSID:62241, http://www.chemspider.com/Chemical-Structure.62241.html (accessed 17:25, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 39.44 (Adapted Stein & Brown method) Melting Pt (deg C): -92.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 726 (Mean VP of Antoine & Grain methods) MP (exp database): -89.7 deg C BP (exp database): 26.3 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 850.2 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.654E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: 0.063 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7151 Biowin2 (Non-Linear Model) : 0.8851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0486 (weeks ) Biowin4 (Primary Survey Model) : 3.7495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4596 Biowin6 (MITI Non-Linear Model): 0.6220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5111 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5870 BioHC Half-Life (days) : 3.8635 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.68E+004 Pa (726 mm Hg) Log Koa (Koawin est ): 1.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.1E-011 Octanol/air (Koa) model: 1.89E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.12E-009 Mackay model : 2.48E-009 Octanol/air (Koa) model: 1.51E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2746 E-12 cm3/molecule-sec Half-Life = 1.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.839 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.8E-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 = 0.803 (BCF = 6.352) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 0.0283 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.8593 hours (51.56 min) Half-Life from Model Lake : 78.58 hours (3.274 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.60 percent Total to Air: 91.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 26 27.6 1000 Water 69.3 360 1000 Soil 4.5 720 1000 Sediment 0.232 3.24e+003 0 Persistence Time: 89.3 hr
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