1-Fluoro-4-(1-pentyn-1-yl)benzene
Fc1ccc(C#CCCC)cc1 CopyCopied
InChI=1S/C11H11F/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-3H2,1H3 CopyCopied
PMDSAWFBRSSBBR-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 220.12 (Adapted Stein & Brown method) Melting Pt (deg C): 38.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0913 (Modified Grain method) Subcooled liquid VP: 0.121 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 26.18 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.505 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.443E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -1.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1397 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4338 (weeks-months) Biowin4 (Primary Survey Model) : 3.6272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3791 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4268 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 16.1 Pa (0.121 mm Hg) Log Koa (Koawin est ): 5.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E-007 Octanol/air (Koa) model: 3.6E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.72E-006 Mackay model : 1.49E-005 Octanol/air (Koa) model: 2.88E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.7426 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.175 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.08E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5262 Log Koc: 3.721 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 = 2.372 (BCF = 235.5) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 0.00163 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.757 hours Half-Life from Model Lake : 126 hours (5.248 days) Removal In Wastewater Treatment: Total removal: 54.36 percent Total biodegradation: 0.23 percent Total sludge adsorption: 24.84 percent Total to Air: 29.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.719 8.26 1000 Water 10.1 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.33 8.1e+003 0 Persistence Time: 840 hr
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