Tricyclo[6.2.2.0~2,7~]dodeca-2,4,6,9-tetraene
c1ccc2c(c1)C3CCC2C=C3
InChI=1S/C12H12/c1-2-4-12-10-7-5-9(6-8-10)11(12)3-1/h1-5,7,9-10H,6,8H2
XDZYFDZJEANUFX-UHFFFAOYSA-N
CSID:122587, http://www.chemspider.com/Chemical-Structure.122587.html (accessed 06:47, Apr 18, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 238.23 (Adapted Stein & Brown method) Melting Pt (deg C): 26.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0472 (Modified Grain method) Subcooled liquid VP: 0.0486 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): 21.44 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7299 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.526E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -0.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.967 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7825 Biowin2 (Non-Linear Model) : 0.8748 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7042 (weeks-months) Biowin4 (Primary Survey Model) : 3.4853 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3126 Biowin6 (MITI Non-Linear Model): 0.3896 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0954 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.7023 BioHC Half-Life (days) : 503.8462 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.48 Pa (0.0486 mm Hg) Log Koa (Koawin est ): 4.967 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.63E-007 Octanol/air (Koa) model: 2.28E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.67E-005 Mackay model : 3.7E-005 Octanol/air (Koa) model: 1.82E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.5652 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.845 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 2.69E-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 = 2.475 (BCF = 298.4) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 0.00348 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.486 hours Half-Life from Model Lake : 121 hours (5.042 days) Removal In Wastewater Treatment: Total removal: 68.84 percent Total biodegradation: 0.21 percent Total sludge adsorption: 27.78 percent Total to Air: 40.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.109 1 1000 Water 10.4 900 1000 Soil 86.2 1.8e+003 1000 Sediment 3.26 8.1e+003 0 Persistence Time: 779 hr
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