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1-Tetradecyn-3-ol
CCCCCCCCCCCC(C#C)O
InChI=1S/C14H26O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h2,14-15H,3,5-13H2,1H3
XBMBRECRKQFYAT-UHFFFAOYSA-N
CSID:3502439, http://www.chemspider.com/Chemical-Structure.3502439.html (accessed 14:12, Apr 25, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.22 (Adapted Stein & Brown method) Melting Pt (deg C): 62.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.11E-005 (Modified Grain method) Subcooled liquid VP: 0.000183 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): 8.073 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.781E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -3.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9146 Biowin2 (Non-Linear Model) : 0.9518 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1926 (weeks ) Biowin4 (Primary Survey Model) : 3.9428 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6913 Biowin6 (MITI Non-Linear Model): 0.8418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6656 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0244 Pa (0.000183 mm Hg) Log Koa (Koawin est ): 8.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000123 Octanol/air (Koa) model: 3.67E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00442 Mackay model : 0.00974 Octanol/air (Koa) model: 0.00293 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.5252 E-12 cm3/molecule-sec Half-Life = 0.362 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.347 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): 0.00708 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 977.2 Log Koc: 2.990 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 = 2.078 (BCF = 119.8) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.33E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 65.33 hours (2.722 days) Half-Life from Model Lake : 834.3 hours (34.76 days) Removal In Wastewater Treatment: Total removal: 74.72 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.91 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.694 8.69 1000 Water 18.6 360 1000 Soil 63.1 720 1000 Sediment 17.5 3.24e+003 0 Persistence Time: 550 hr
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