Tricyclo[3.3.1.0~2,8~]nona-1(9),3,6-triene
C1=CC2C3C2=CC1C=C3
InChI=1S/C9H8/c1-3-7-8-4-2-6(1)5-9(7)8/h1-8H
DENKVUCVGDEXQX-UHFFFAOYSA-N
CSID:252185, http://www.chemspider.com/Chemical-Structure.252185.html (accessed 06:41, Mar 29, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 160.69 (Adapted Stein & Brown method) Melting Pt (deg C): -16.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 48.25 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.011E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: 0.301 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.969 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6922 Biowin2 (Non-Linear Model) : 0.7956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9425 (weeks ) Biowin4 (Primary Survey Model) : 3.6801 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4348 Biowin6 (MITI Non-Linear Model): 0.2547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5868 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1199 BioHC Half-Life (days) : 13.1796 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 389 Pa (2.92 mm Hg) Log Koa (Koawin est ): 2.969 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.71E-009 Octanol/air (Koa) model: 2.29E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.78E-007 Mackay model : 6.16E-007 Octanol/air (Koa) model: 1.83E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.7355 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 83.000000 E-17 cm3/molecule-sec Half-Life = 0.014 Days (at 7E11 mol/cm3) Half-Life = 19.882 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 4.47E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 975.9 Log Koc: 2.989 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 = 1.820 (BCF = 66.07) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 0.0489 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.113 hours Half-Life from Model Lake : 102.5 hours (4.271 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.14 percent Total biodegradation: 0.03 percent Total sludge adsorption: 4.56 percent Total to Air: 90.54 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.323 0.263 1000 Water 66.4 360 1000 Soil 31.4 720 1000 Sediment 1.86 3.24e+003 0 Persistence Time: 92.7 hr
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