- Double-bond stereo
Tribenzo[a,c,e][8]annulene
c1ccc-2c(c1)/C=C\c3ccccc3-c4c2cccc4
InChI=1S/C20H14/c1-3-9-17-15(7-1)13-14-16-8-2-4-10-18(16)20-12-6-5-11-19(17)20/h1-14H/b14-13-,15-13-,16-14-,19-17-,20-18-
LQXKMGHPVPGXCV-VCWNOQHBSA-N
CSID:4645068, http://www.chemspider.com/Chemical-Structure.4645068.html (accessed 16:30, Apr 20, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.96 (Adapted Stein & Brown method) Melting Pt (deg C): 146.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-007 (Modified Grain method) Subcooled liquid VP: 4.25E-006 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): 0.007408 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.004522 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-006 atm-m3/mole Group Method: 1.41E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.129E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -3.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6265 Biowin2 (Non-Linear Model) : 0.3537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6371 (weeks-months) Biowin4 (Primary Survey Model) : 3.4808 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0665 Biowin6 (MITI Non-Linear Model): 0.0350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4561 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.4343 BioHC Half-Life (days) : 271.8503 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000567 Pa (4.25E-006 mm Hg) Log Koa (Koawin est ): 10.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00529 Octanol/air (Koa) model: 0.00354 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.161 Mackay model : 0.298 Octanol/air (Koa) model: 0.221 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.1892 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.969 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.031E+005 Log Koc: 5.905 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 = 4.142 (BCF = 1.386e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 1.41E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 663.8 hours (27.66 days) Half-Life from Model Lake : 7376 hours (307.3 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0149 0.855 1000 Water 3.11 900 1000 Soil 32.2 1.8e+003 1000 Sediment 64.6 8.1e+003 0 Persistence Time: 2.7e+003 hr
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