Try beta.chemspider
Tetracyclo[3.3.1.0~2,8~.0~4,6~]nonane
C1C2C3C2CC4C1C4C3
InChI=1S/C9H12/c1-4-6-2-7-5(1)9(7)3-8(4)6/h4-9H,1-3H2
YTFCTXSQQPWYFH-UHFFFAOYSA-N
CSID:121477, http://www.chemspider.com/Chemical-Structure.121477.html (accessed 08:23, Jun 30, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 138.78 (Adapted Stein & Brown method) Melting Pt (deg C): -20.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 28.21 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46151 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-002 atm-m3/mole Group Method: 2.50E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.709E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: 0.321 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6903 Biowin2 (Non-Linear Model) : 0.7862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9336 (weeks ) Biowin4 (Primary Survey Model) : 3.6743 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4884 Biowin6 (MITI Non-Linear Model): 0.2667 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7127 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.0325 BioHC Half-Life (days) : 107.7647 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.03E+003 Pa (7.76 mm Hg) Log Koa (Koawin est ): 3.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.9E-009 Octanol/air (Koa) model: 3.97E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.05E-007 Mackay model : 2.32E-007 Octanol/air (Koa) model: 3.18E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5336 E-12 cm3/molecule-sec Half-Life = 4.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 50.660 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.68E-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 = 2.017 (BCF = 104) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 0.0512 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.131 hours Half-Life from Model Lake : 104.3 hours (4.345 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.46 percent Total biodegradation: 0.04 percent Total sludge adsorption: 7.62 percent Total to Air: 87.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 29.2 101 1000 Water 39.1 360 1000 Soil 29.9 720 1000 Sediment 1.84 3.24e+003 0 Persistence Time: 158 hr
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