1-Undecen-6-yne
C(#CCCCC)CCC\C=C
InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-9H2,2H3
OBTDNOZRQYLMLJ-UHFFFAOYSA-N
CSID:9301566, http://www.chemspider.com/Chemical-Structure.9301566.html (accessed 03:29, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 198.76 (Adapted Stein & Brown method) Melting Pt (deg C): 23.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.549 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.46 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9741 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.82E-002 atm-m3/mole Group Method: 3.46E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.435E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: 0.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.514 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7844 Biowin2 (Non-Linear Model) : 0.9381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1654 (weeks ) Biowin4 (Primary Survey Model) : 3.9000 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5806 Biowin6 (MITI Non-Linear Model): 0.7047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3742 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7714 BioHC Half-Life (days) : 5.9071 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 67.2 Pa (0.504 mm Hg) Log Koa (Koawin est ): 4.514 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46E-008 Octanol/air (Koa) model: 8.02E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.61E-006 Mackay model : 3.57E-006 Octanol/air (Koa) model: 6.41E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.8887 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.108 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.203000 E-17 cm3/molecule-sec Half-Life = 0.953 Days (at 7E11 mol/cm3) Half-Life = 22.863 Hrs Fraction sorbed to airborne particulates (phi): 2.59E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3179 Log Koc: 3.502 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 = 3.067 (BCF = 1166) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 0.0346 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.272 hours Half-Life from Model Lake : 116.7 hours (4.861 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.69 percent Total biodegradation: 0.22 percent Total sludge adsorption: 49.85 percent Total to Air: 45.62 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.634 3.56 1000 Water 14.9 360 1000 Soil 71.1 720 1000 Sediment 13.4 3.24e+003 0 Persistence Time: 408 hr
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