1,3,5-Trimethyladamantane
CC12CC3CC(C1)(CC(C3)(C2)C)C
InChI=1S/C13H22/c1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11/h10H,4-9H2,1-3H3
WCACLGXPFTYVEL-UHFFFAOYSA-N
CSID:120320, http://www.chemspider.com/Chemical-Structure.120320.html (accessed 00:38, Apr 20, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 200.35 (Adapted Stein & Brown method) Melting Pt (deg C): 29.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.429 (Modified Grain method) Subcooled liquid VP: 0.468 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): 0.4875 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-001 atm-m3/mole Group Method: 6.00E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.065E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: 1.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1109 Biowin2 (Non-Linear Model) : 0.0091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1687 (months ) Biowin4 (Primary Survey Model) : 3.1301 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5165 Biowin6 (MITI Non-Linear Model): 0.4807 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0860 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 4.6378 BioHC Half-Life (days) : 43426.6836 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 62.4 Pa (0.468 mm Hg) Log Koa (Koawin est ): 4.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.81E-008 Octanol/air (Koa) model: 3.33E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.74E-006 Mackay model : 3.85E-006 Octanol/air (Koa) model: 2.66E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5902 E-12 cm3/molecule-sec Half-Life = 0.850 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.195 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.79E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5810 Log Koc: 3.764 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 = 3.379 (BCF = 2394) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 0.36 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.365 hours Half-Life from Model Lake : 126.9 hours (5.286 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.47 percent Total biodegradation: 0.18 percent Total sludge adsorption: 54.31 percent Total to Air: 44.98 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.92 20.4 1000 Water 8.97 1.44e+003 1000 Soil 37.4 2.88e+003 1000 Sediment 51.7 1.3e+004 0 Persistence Time: 904 hr
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