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cyclohexatrienylcyclohexatriene
c1ccc([c]c1)c2cccc[c]2
InChI=1S/C12H8/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-7,9H
XJLAJFAQMZGBES-UHFFFAOYSA-N
Date of deprecation: 14:45, Apr 10, 2024 Reason for deprecation: Deprecate record: Weird radical generated by name-to-structure
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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) = 3.76 Log Kow (Exper. database match) = 3.98 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.53 (Adapted Stein & Brown method) Melting Pt (deg C): 25.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0187 (Mean VP of Antoine & Grain methods) MP (exp database): 12 deg C BP (exp database): 257 deg C VP (exp database): 8.93E-03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 29.01 log Kow used: 3.98 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6.94 mg/L (25 deg C) Exper. Ref: PEARLMAN,RS ET AL. (1984) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9723 mg/L Wat Sol (Exper. database match) = 6.94 Exper. Ref: PEARLMAN,RS ET AL. (1984) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-004 atm-m3/mole Group Method: 4.25E-004 atm-m3/mole Exper Database: 3.08E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.308E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (exp database) Log Kaw used: -1.900 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.880 Log Koa (experimental database): 6.150 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9303 Biowin2 (Non-Linear Model) : 0.9881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9024 (weeks ) Biowin4 (Primary Survey Model) : 3.6350 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3355 Biowin6 (MITI Non-Linear Model): 0.3263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3181 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.4914 BioHC Half-Life (days) : 31.0000 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.19 Pa (0.00893 mm Hg) Log Koa (Exp database): 6.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52E-006 Octanol/air (Koa) model: 3.47E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.1E-005 Mackay model : 0.000202 Octanol/air (Koa) model: 2.77E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.7747 E-12 cm3/molecule-sec Half-Life = 1.579 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.946 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000146 (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 = 2.365 (BCF = 231.5) log Kow used: 3.98 (expkow database) Volatilization from Water: Henry LC: 0.000308 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.628 hours Half-Life from Model Lake : 143.7 hours (5.988 days) Removal In Wastewater Treatment: Total removal: 36.65 percent Total biodegradation: 0.29 percent Total sludge adsorption: 27.48 percent Total to Air: 8.89 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.39 35.7 1000 Water 17.6 360 1000 Soil 76.9 720 1000 Sediment 2.14 3.24e+003 0 Persistence Time: 443 hr
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