Try beta.chemspider
1-Methyladamantane
CC12CC3CC(C1)CC(C3)C2
InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3
UZUCFTVAWGRMTQ-UHFFFAOYSA-N
CSID:120374, http://www.chemspider.com/Chemical-Structure.120374.html (accessed 12:12, Apr 24, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 181.16 (Adapted Stein & Brown method) Melting Pt (deg C): 1.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.912 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28549 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-001 atm-m3/mole Group Method: 3.01E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.318E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: 0.921 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4921 Biowin2 (Non-Linear Model) : 0.2998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6550 (weeks-months) Biowin4 (Primary Survey Model) : 3.4775 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4888 Biowin6 (MITI Non-Linear Model): 0.4102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1794 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.6060 BioHC Half-Life (days) : 403.6060 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 152 Pa (1.14 mm Hg) Log Koa (Koawin est ): 3.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E-008 Octanol/air (Koa) model: 7.23E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.13E-007 Mackay model : 1.58E-006 Octanol/air (Koa) model: 5.78E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.4758 E-12 cm3/molecule-sec Half-Life = 0.549 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.590 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.15E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2553 Log Koc: 3.407 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 = 2.681 (BCF = 479.4) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 0.204 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.254 hours Half-Life from Model Lake : 116.5 hours (4.853 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 30.00 percent Total to Air: 68.93 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.88 13.2 1000 Water 34.7 900 1000 Soil 39.2 1.8e+003 1000 Sediment 20.2 8.1e+003 0 Persistence Time: 224 hr
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