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- Double-bond stereo
1,3,5,7-Tetramethyl-1,3,5,7-cyclooctatetraene
C1=C(\C=C(/C=C(\C=C1C)C)C)C
InChI=1S/C12H16/c1-9-5-10(2)7-12(4)8-11(3)6-9/h5-8H,1-4H3/b9-5-,9-6-,10-5-,10-7-,11-6-,11-8-,12-7-,12-8-
XKORXPJTRSPQHR-LQFMGKRFSA-N
CSID:9205296, http://www.chemspider.com/Chemical-Structure.9205296.html (accessed 12:51, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 226.78 (Adapted Stein & Brown method) Melting Pt (deg C): 14.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.141 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4085 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.871 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-001 atm-m3/mole Group Method: 5.11E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.278E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: 1.186 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6712 Biowin2 (Non-Linear Model) : 0.6755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8450 (weeks ) Biowin4 (Primary Survey Model) : 3.6165 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2618 Biowin6 (MITI Non-Linear Model): 0.1291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2237 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.0757 BioHC Half-Life (days) : 1.1904 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 17.7 Pa (0.133 mm Hg) Log Koa (Koawin est ): 4.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E-007 Octanol/air (Koa) model: 4.94E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.11E-006 Mackay model : 1.35E-005 Octanol/air (Koa) model: 3.95E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 376.2440 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.468 Min Ozone Reaction: OVERALL Ozone Rate Constant = 68.445000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.110 Min Fraction sorbed to airborne particulates (phi): 9.82E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3873 Log Koc: 3.588 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 = 3.525 (BCF = 3350) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 0.000511 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.742 hours Half-Life from Model Lake : 136.1 hours (5.669 days) Removal In Wastewater Treatment: Total removal: 88.50 percent Total biodegradation: 0.73 percent Total sludge adsorption: 86.42 percent Total to Air: 1.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0251 0.253 1000 Water 10.7 360 1000 Soil 56.1 720 1000 Sediment 33.2 3.24e+003 0 Persistence Time: 617 hr
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