Try beta.chemspider
5,6,7,7a,8,9,10,11-Octahydro-4H-benzo[ef]heptalene
c1cc2c3c(c1)CCCCC3CCCC2
InChI=1S/C15H20/c1-3-8-13-10-5-11-14-9-4-2-7-12(6-1)15(13)14/h5,10-12H,1-4,6-9H2
ZQXLJPATXCLKDN-UHFFFAOYSA-N
CSID:10296073, http://www.chemspider.com/Chemical-Structure.10296073.html (accessed 06:45, Jun 17, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.02 (Adapted Stein & Brown method) Melting Pt (deg C): 62.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00113 (Modified Grain method) Subcooled liquid VP: 0.00254 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): 0.7208 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.71E-003 atm-m3/mole Group Method: 8.88E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.132E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -0.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8162 Biowin2 (Non-Linear Model) : 0.8694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5319 (weeks-months) Biowin4 (Primary Survey Model) : 3.3531 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1380 Biowin6 (MITI Non-Linear Model): 0.1877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4952 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.7785 BioHC Half-Life (days) : 600.4160 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.339 Pa (0.00254 mm Hg) Log Koa (Koawin est ): 6.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86E-006 Octanol/air (Koa) model: 3.1E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00032 Mackay model : 0.000708 Octanol/air (Koa) model: 2.48E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.1987 E-12 cm3/molecule-sec Half-Life = 0.379 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.552 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000514 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.841E+004 Log Koc: 4.584 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 = 3.611 (BCF = 4085) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 0.000888 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.377 hours Half-Life from Model Lake : 144.6 hours (6.026 days) Removal In Wastewater Treatment: Total removal: 89.83 percent Total biodegradation: 0.73 percent Total sludge adsorption: 87.37 percent Total to Air: 1.73 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.339 9.1 1000 Water 5.14 900 1000 Soil 54.9 1.8e+003 1000 Sediment 39.6 8.1e+003 0 Persistence Time: 1.57e+003 hr
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