Tetracyclo[8.2.0.0~2,5~.0~6,9~]dodeca-1,5,9-triene
C1Cc2c1c3c(c4c2CC4)CC3
InChI=1S/C12H12/c1-2-8-7(1)9-3-4-11(9)12-6-5-10(8)12/h1-6H2
MTPUNWSZJLTTLU-UHFFFAOYSA-N
CSID:126777, http://www.chemspider.com/Chemical-Structure.126777.html (accessed 01:22, Sep 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, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 249.48 (Adapted Stein & Brown method) Melting Pt (deg C): 53.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0149 (Modified Grain method) Subcooled liquid VP: 0.0273 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): 4.305 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6529 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.34E-004 atm-m3/mole Group Method: 2.13E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.115E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -1.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0012 Biowin2 (Non-Linear Model) : 0.9860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4048 (weeks-months) Biowin4 (Primary Survey Model) : 3.2112 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0868 Biowin6 (MITI Non-Linear Model): 0.0611 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1054 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.1743 BioHC Half-Life (days) : 149.3854 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.64 Pa (0.0273 mm Hg) Log Koa (Koawin est ): 6.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E-007 Octanol/air (Koa) model: 6.27E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.98E-005 Mackay model : 6.59E-005 Octanol/air (Koa) model: 5.01E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.0279 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.291 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.78E-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 = 3.103 (BCF = 1269) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 2.13E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 35.63 hours (1.485 days) Half-Life from Model Lake : 493.5 hours (20.56 days) Removal In Wastewater Treatment: Total removal: 75.81 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.92 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.168 4.58 1000 Water 11.6 900 1000 Soil 65 1.8e+003 1000 Sediment 23.2 8.1e+003 0 Persistence Time: 1.33e+003 hr
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