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2-Butyl-2-adamantanol
CCCCC1(C2CC3CC(C2)CC1C3)O
InChI=1S/C14H24O/c1-2-3-4-14(15)12-6-10-5-11(8-12)9-13(14)7-10/h10-13,15H,2-9H2,1H3
PXRAOOXXPGRCJZ-UHFFFAOYSA-N
CSID:10785973, http://www.chemspider.com/Chemical-Structure.10785973.html (accessed 05:38, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.19 (Adapted Stein & Brown method) Melting Pt (deg C): 68.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000144 (Modified Grain method) Subcooled liquid VP: 0.00037 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): 25.94 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.18E-006 atm-m3/mole Group Method: 1.04E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.522E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -3.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5729 Biowin2 (Non-Linear Model) : 0.5426 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8250 (weeks ) Biowin4 (Primary Survey Model) : 3.6628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4570 Biowin6 (MITI Non-Linear Model): 0.2465 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2597 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0493 Pa (0.00037 mm Hg) Log Koa (Koawin est ): 7.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.08E-005 Octanol/air (Koa) model: 1.4E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00219 Mackay model : 0.00484 Octanol/air (Koa) model: 0.00112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.8263 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.929 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00352 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 877.9 Log Koc: 2.943 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 = 2.631 (BCF = 427.2) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.04E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 814.1 hours (33.92 days) Half-Life from Model Lake : 9002 hours (375.1 days) Removal In Wastewater Treatment: Total removal: 46.91 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.43 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.513 5.86 1000 Water 22.6 360 1000 Soil 71 720 1000 Sediment 5.93 3.24e+003 0 Persistence Time: 496 hr
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