Tricyclo[6.2.2.0~2,7~]dodeca-2,4,6,9,11-pentaene
c1ccc2c(c1)C3C=CC2C=C3
InChI=1S/C12H10/c1-2-4-12-10-7-5-9(6-8-10)11(12)3-1/h1-10H
HQFAAEWHTFVMMR-UHFFFAOYSA-N
CSID:99609, http://www.chemspider.com/Chemical-Structure.99609.html (accessed 10:19, Dec 11, 2023)
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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 240.60 (Adapted Stein & Brown method) Melting Pt (deg C): 27.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0409 (Modified Grain method) Subcooled liquid VP: 0.043 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): 33.41 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1516 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.484E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -0.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7835 Biowin2 (Non-Linear Model) : 0.8779 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7087 (weeks-months) Biowin4 (Primary Survey Model) : 3.4882 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2915 Biowin6 (MITI Non-Linear Model): 0.3086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0025 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.5115 BioHC Half-Life (days) : 324.7004 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.73 Pa (0.043 mm Hg) Log Koa (Koawin est ): 4.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.23E-007 Octanol/air (Koa) model: 1.6E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.89E-005 Mackay model : 4.19E-005 Octanol/air (Koa) model: 1.28E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.2467 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.050 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): 3.04E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6123 Log Koc: 3.787 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 = 2.309 (BCF = 203.8) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 0.00306 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.505 hours Half-Life from Model Lake : 120.5 hours (5.023 days) Removal In Wastewater Treatment: Total removal: 63.41 percent Total biodegradation: 0.17 percent Total sludge adsorption: 20.18 percent Total to Air: 43.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0645 0.518 1000 Water 11.5 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.2 8.1e+003 0 Persistence Time: 711 hr
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