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2,5-Cyclohexadien-1-ylbenzene
c1ccc(cc1)C2C=CCC=C2
InChI=1S/C12H12/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-10,12H,2H2
AOLZGHVIBHTDNC-UHFFFAOYSA-N
CSID:19688, http://www.chemspider.com/Chemical-Structure.19688.html (accessed 15:09, May 4, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 242.49 (Adapted Stein & Brown method) Melting Pt (deg C): 7.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0406 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.94 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0527 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.36E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.450E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -0.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8559 Biowin2 (Non-Linear Model) : 0.9596 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8011 (weeks ) Biowin4 (Primary Survey Model) : 3.5587 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3232 Biowin6 (MITI Non-Linear Model): 0.3163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0816 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2830 BioHC Half-Life (days) : 19.1877 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.21 Pa (0.0391 mm Hg) Log Koa (Koawin est ): 4.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.75E-007 Octanol/air (Koa) model: 1.72E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.08E-005 Mackay model : 4.6E-005 Octanol/air (Koa) model: 1.38E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.2999 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.067 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec Half-Life = 0.029 Days (at 7E11 mol/cm3) Half-Life = 41.256 Min Fraction sorbed to airborne particulates (phi): 3.34E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6250 Log Koc: 3.796 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 = 2.673 (BCF = 470.5) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 0.00836 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.363 hours Half-Life from Model Lake : 119.7 hours (4.986 days) Removal In Wastewater Treatment: Total removal: 83.89 percent Total biodegradation: 0.22 percent Total sludge adsorption: 35.56 percent Total to Air: 48.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.103 0.52 1000 Water 16.2 360 1000 Soil 78.9 720 1000 Sediment 4.77 3.24e+003 0 Persistence Time: 381 hr
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