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1,1',1''-Methanediylylidenetricyclohexane
C(=C1/CCCCC1)(\C2CCCCC2)C3CCCCC3
InChI=1S/C19H32/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-17H,1-15H2
VQARLIPIWACGHW-UHFFFAOYSA-N
CSID:9055110, http://www.chemspider.com/Chemical-Structure.9055110.html (accessed 05:03, Jun 2, 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) = 9.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.91 (Adapted Stein & Brown method) Melting Pt (deg C): 61.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000213 (Modified Grain method) Subcooled liquid VP: 0.000464 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): 0.0001046 log Kow used: 9.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011581 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.979E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.09 (KowWin est) Log Kaw used: 1.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6235 Biowin2 (Non-Linear Model) : 0.3340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6236 (weeks-months) Biowin4 (Primary Survey Model) : 3.4719 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2580 Biowin6 (MITI Non-Linear Model): 0.1538 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8852 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.8757 BioHC Half-Life (days) : 75.1170 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0619 Pa (0.000464 mm Hg) Log Koa (Koawin est ): 7.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.85E-005 Octanol/air (Koa) model: 5.82E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00175 Mackay model : 0.00386 Octanol/air (Koa) model: 0.000465 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.5373 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.940 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00281 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.445E+005 Log Koc: 5.648 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 = 1.953 (BCF = 89.72) log Kow used: 9.09 (estimated) Volatilization from Water: Henry LC: 1.27 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.648 hours Half-Life from Model Lake : 153.3 hours (6.388 days) Removal In Wastewater Treatment: Total removal: 94.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.63 percent Total to Air: 0.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00317 0.204 1000 Water 1.91 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.09e+003 hr
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