5,6,7,8-Tetrakis(methylene)bicyclo[2.2.2]oct-2-ene
C=C2\C(=C)C1/C=C\C2C(\C1=C)=C
InChI=1S/C12H12/c1-7-8(2)12-6-5-11(7)9(3)10(12)4/h5-6,11-12H,1-4H2
RDGWXWRIVOVEAN-UHFFFAOYSA-N
CSID:9074203, http://www.chemspider.com/Chemical-Structure.9074203.html (accessed 14:16, Mar 28, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 198.95 (Adapted Stein & Brown method) Melting Pt (deg C): 19.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.544 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.144 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9178 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.775E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: 0.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6732 Biowin2 (Non-Linear Model) : 0.6879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8539 (weeks ) Biowin4 (Primary Survey Model) : 3.6223 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3341 Biowin6 (MITI Non-Linear Model): 0.1237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1798 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0595 BioHC Half-Life (days) : 11.4683 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 66.7 Pa (0.5 mm Hg) Log Koa (Koawin est ): 4.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.5E-008 Octanol/air (Koa) model: 5.07E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.63E-006 Mackay model : 3.6E-006 Octanol/air (Koa) model: 4.06E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 344.2800 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.369 Min Ozone Reaction: OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec Half-Life = 0.020 Days (at 7E11 mol/cm3) Half-Life = 29.469 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.61E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4120 Log Koc: 3.615 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 = 3.138 (BCF = 1375) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 0.113 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.282 hours Half-Life from Model Lake : 118.8 hours (4.95 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.51 percent Total biodegradation: 0.18 percent Total sludge adsorption: 49.27 percent Total to Air: 49.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0701 0.296 1000 Water 16.9 360 1000 Soil 64.4 720 1000 Sediment 18.5 3.24e+003 0 Persistence Time: 356 hr
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