Try beta.chemspider
3-Hexyne
CCC#CCC
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3
DQQNMIPXXNPGCV-UHFFFAOYSA-N
CSID:12979, http://www.chemspider.com/Chemical-Structure.12979.html (accessed 16:08, May 11, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 89.46 (Adapted Stein & Brown method) Melting Pt (deg C): -35.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 92.8 (Mean VP of Antoine & Grain methods) MP (exp database): -103 deg C BP (exp database): 81 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 239.1 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 559 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 760.97 mg/L Wat Sol (Exper. database match) = 559.00 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 : 1.90E-002 atm-m3/mole Group Method: 1.94E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.195E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -0.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7084 Biowin2 (Non-Linear Model) : 0.8632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0176 (weeks ) Biowin4 (Primary Survey Model) : 3.7292 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5674 Biowin6 (MITI Non-Linear Model): 0.7412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7289 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4288 BioHC Half-Life (days) : 2.6841 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.2E+004 Pa (89.9 mm Hg) Log Koa (Koawin est ): 2.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5E-010 Octanol/air (Koa) model: 1.17E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.04E-009 Mackay model : 2E-008 Octanol/air (Koa) model: 9.4E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.2026 E-12 cm3/molecule-sec Half-Life = 0.366 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.395 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): 1.45E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149 Log Koc: 2.173 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 = 1.281 (BCF = 19.09) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 0.0194 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 0.9522 hours (57.13 min) Half-Life from Model Lake : 86.39 hours (3.599 days) Removal In Wastewater Treatment: Total removal: 88.39 percent Total biodegradation: 0.03 percent Total sludge adsorption: 1.36 percent Total to Air: 87.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 10.3 8.78 1000 Water 70.5 360 1000 Soil 18.7 720 1000 Sediment 0.55 3.24e+003 0 Persistence Time: 88 hr
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