Try beta.chemspider
3,3,6,6,9,9,12,12-Octamethyl-1,4,7,10-cyclododecatetrayne
CC1(C#CC(C#CC(C#CC(C#C1)(C)C)(C)C)(C)C)C
InChI=1S/C20H24/c1-17(2)9-11-18(3,4)13-15-20(7,8)16-14-19(5,6)12-10-17/h1-8H3
RVMCMUQWYNWSOV-UHFFFAOYSA-N
CSID:126869, http://www.chemspider.com/Chemical-Structure.126869.html (accessed 14:50, Apr 26, 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) = 6.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.19 (Adapted Stein & Brown method) Melting Pt (deg C): 136.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-005 (Modified Grain method) Subcooled liquid VP: 0.000563 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): 0.009911 log Kow used: 6.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033767 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.509E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.74 (KowWin est) Log Kaw used: -2.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1141 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7664 (months ) Biowin4 (Primary Survey Model) : 2.8525 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1993 Biowin6 (MITI Non-Linear Model): 0.0337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1374 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.4128 BioHC Half-Life (days) : 258.6839 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0751 Pa (0.000563 mm Hg) Log Koa (Koawin est ): 9.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4E-005 Octanol/air (Koa) model: 0.000308 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00144 Mackay model : 0.00319 Octanol/air (Koa) model: 0.0241 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.3382 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.174 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): 0.00231 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.078E+005 Log Koc: 5.318 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 = 4.494 (BCF = 3.116e+004) log Kow used: 6.74 (estimated) Volatilization from Water: Henry LC: 0.000107 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 10.56 hours Half-Life from Model Lake : 251.5 hours (10.48 days) Removal In Wastewater Treatment: Total removal: 93.69 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.026 2.35 1000 Water 1.71 1.44e+003 1000 Soil 31.9 2.88e+003 1000 Sediment 66.4 1.3e+004 0 Persistence Time: 4.34e+003 hr
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