2-Octyne
CCCCCC#CC
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H2,1-2H3
QCQALVMFTWRCFI-UHFFFAOYSA-N
CSID:16791, http://www.chemspider.com/Chemical-Structure.16791.html (accessed 18:49, Apr 19, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 136.49 (Adapted Stein & Brown method) Melting Pt (deg C): -10.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.84 (Mean VP of Antoine & Grain methods) MP (exp database): -61.6 deg C BP (exp database): 137.6 deg C VP (exp database): 7.50E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 29.05 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.085 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-002 atm-m3/mole Group Method: 2.81E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.412E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: 0.135 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8035 Biowin2 (Non-Linear Model) : 0.9640 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2540 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9578 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5828 Biowin6 (MITI Non-Linear Model): 0.7505 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4632 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5616 BioHC Half-Life (days) : 3.6442 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1E+003 Pa (7.5 mm Hg) Log Koa (Koawin est ): 3.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3E-009 Octanol/air (Koa) model: 6.38E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.08E-007 Mackay model : 2.4E-007 Octanol/air (Koa) model: 5.11E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.4270 E-12 cm3/molecule-sec Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.958 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): 1.74E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 506.7 Log Koc: 2.705 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 = 2.037 (BCF = 108.9) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 0.0281 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.093 hours Half-Life from Model Lake : 99.95 hours (4.164 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.05 percent Total sludge adsorption: 8.17 percent Total to Air: 83.88 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.5 7.91 1000 Water 39 208 1000 Soil 54.2 416 1000 Sediment 1.29 1.87e+003 0 Persistence Time: 125 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight