Tricyclo[4.4.2.0~1,6~]dodeca-2,4,7,9,11-pentaene
C1=CC23C=CC=CC2(C=C1)C=C3
InChI=1S/C12H10/c1-2-6-12-8-4-3-7-11(12,5-1)9-10-12/h1-10H
KXOPXLOWRQHPCX-UHFFFAOYSA-N
CSID:123955, http://www.chemspider.com/Chemical-Structure.123955.html (accessed 09:20, Mar 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.54 (Adapted Stein & Brown method) Melting Pt (deg C): 33.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.165 (Modified Grain method) Subcooled liquid VP: 0.198 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): 9.455 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3596 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.56E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.564E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: 0.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3058 Biowin2 (Non-Linear Model) : 0.0665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4319 (weeks-months) Biowin4 (Primary Survey Model) : 3.3169 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4475 Biowin6 (MITI Non-Linear Model): 0.2948 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5676 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.3541 BioHC Half-Life (days) : 225.9904 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 26.4 Pa (0.198 mm Hg) Log Koa (Koawin est ): 3.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E-007 Octanol/air (Koa) model: 7.62E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.1E-006 Mackay model : 9.09E-006 Octanol/air (Koa) model: 6.1E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 340.4000 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.624 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.795000 E-17 cm3/molecule-sec Half-Life = 0.638 Days (at 7E11 mol/cm3) Half-Life = 15.323 Hrs Fraction sorbed to airborne particulates (phi): 6.6E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5564 Log Koc: 3.745 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 = 2.315 (BCF = 206.7) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 0.0656 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.282 hours Half-Life from Model Lake : 118.5 hours (4.936 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.66 percent Total biodegradation: 0.07 percent Total sludge adsorption: 15.51 percent Total to Air: 81.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.454 0.719 1000 Water 42 900 1000 Soil 49.4 1.8e+003 1000 Sediment 8.21 8.1e+003 0 Persistence Time: 186 hr
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