2,2,11,11-Tetramethyl-3,5,7,9-dodecatetrayne
CC(C)(C)C#CC#CC#CC#CC(C)(C)C
InChI=1S/C16H18/c1-15(2,3)13-11-9-7-8-10-12-14-16(4,5)6/h1-6H3
JQHQQGSOCODBOQ-UHFFFAOYSA-N
CSID:124064, http://www.chemspider.com/Chemical-Structure.124064.html (accessed 16:44, 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) = 6.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 291.12 (Adapted Stein & Brown method) Melting Pt (deg C): 115.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000724 (Modified Grain method) Subcooled liquid VP: 0.00561 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): 0.02072 log Kow used: 6.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.63301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.670E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.71 (KowWin est) Log Kaw used: 0.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2796 Biowin2 (Non-Linear Model) : 0.0315 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3101 (weeks-months) Biowin4 (Primary Survey Model) : 3.2374 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2241 Biowin6 (MITI Non-Linear Model): 0.0671 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3098 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2575 BioHC Half-Life (days) : 18.0928 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.748 Pa (0.00561 mm Hg) Log Koa (Koawin est ): 6.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.01E-006 Octanol/air (Koa) model: 1.04E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000145 Mackay model : 0.000321 Octanol/air (Koa) model: 8.36E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.4637 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.790 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.012000 E-17 cm3/molecule-sec Half-Life = 95.500 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.855E+004 Log Koc: 4.456 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 = 4.470 (BCF = 2.954e+004) log Kow used: 6.71 (estimated) Volatilization from Water: Henry LC: 0.0295 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.509 hours Half-Life from Model Lake : 138.1 hours (5.753 days) Removal In Wastewater Treatment: Total removal: 94.27 percent Total biodegradation: 0.72 percent Total sludge adsorption: 89.69 percent Total to Air: 3.86 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0305 1.58 1000 Water 2.31 900 1000 Soil 31.8 1.8e+003 1000 Sediment 65.8 8.1e+003 0 Persistence Time: 2.7e+003 hr
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