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1,1'-Bi(2,4,6-cycloheptatrien-1-ylidene)
C\1=C\C=C/C=C\C/1=C\2/C=C\C=C/C=C/2
InChI=1S/C14H12/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12-14/h1-12H
CJRANKZVJIECNW-UHFFFAOYSA-N
Date of deprecation: 12:52, Oct 22, 2013 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 283.43 (Adapted Stein & Brown method) Melting Pt (deg C): 28.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00765 (Modified Grain method) Subcooled liquid VP: 0.00825 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): 0.2635 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.886E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: 0.409 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6617 Biowin2 (Non-Linear Model) : 0.6104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8008 (weeks ) Biowin4 (Primary Survey Model) : 3.5877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2502 Biowin6 (MITI Non-Linear Model): 0.0882 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0462 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4101 BioHC Half-Life (days) : 2.5710 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.1 Pa (0.00825 mm Hg) Log Koa (Koawin est ): 5.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.73E-006 Octanol/air (Koa) model: 3.81E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.85E-005 Mackay model : 0.000218 Octanol/air (Koa) model: 3.05E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 361.3024 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.315 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.605000 E-17 cm3/molecule-sec Half-Life = 0.440 Days (at 7E11 mol/cm3) Half-Life = 10.558 Hrs Fraction sorbed to airborne particulates (phi): 0.000158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.126E+004 Log Koc: 4.328 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 = 3.612 (BCF = 4088) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 0.0627 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.383 hours Half-Life from Model Lake : 127.7 hours (5.319 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.06 percent Total biodegradation: 0.33 percent Total sludge adsorption: 65.30 percent Total to Air: 31.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0739 0.666 1000 Water 9.56 360 1000 Soil 53.8 720 1000 Sediment 36.5 3.24e+003 0 Persistence Time: 602 hr
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