1-Butyladamantane
CCCCC12CC3CC(C1)CC(C3)C2
InChI=1S/C14H24/c1-2-3-4-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2-10H2,1H3
AZCUIXHZJHFUFI-UHFFFAOYSA-N
CSID:452691, http://www.chemspider.com/Chemical-Structure.452691.html (accessed 21:52, Mar 28, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.33 (Adapted Stein & Brown method) Melting Pt (deg C): 35.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0588 (Modified Grain method) Subcooled liquid VP: 0.0726 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): 0.1365 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0089486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.78E-001 atm-m3/mole Group Method: 8.48E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.090E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: 1.291 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5805 Biowin2 (Non-Linear Model) : 0.5982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8603 (weeks ) Biowin4 (Primary Survey Model) : 3.6859 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5119 Biowin6 (MITI Non-Linear Model): 0.4281 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4192 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.4625 BioHC Half-Life (days) : 290.0987 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.68 Pa (0.0726 mm Hg) Log Koa (Koawin est ): 4.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.1E-007 Octanol/air (Koa) model: 9.1E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.12E-005 Mackay model : 2.48E-005 Octanol/air (Koa) model: 7.28E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.4507 E-12 cm3/molecule-sec Half-Life = 0.456 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.473 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.8E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.725E+004 Log Koc: 4.237 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 = 3.815 (BCF = 6533) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 0.478 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.417 hours Half-Life from Model Lake : 131.7 hours (5.49 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.31 percent Total biodegradation: 0.22 percent Total sludge adsorption: 60.51 percent Total to Air: 38.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.03 10.9 1000 Water 8.4 360 1000 Soil 40.8 720 1000 Sediment 49.8 3.24e+003 0 Persistence Time: 662 hr
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