1-Adamantanol
C1C2CC3CC1CC(C2)(C3)O
InChI=1S/C10H16O/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2
VLLNJDMHDJRNFK-UHFFFAOYSA-N
CSID:57726, http://www.chemspider.com/Chemical-Structure.57726.html (accessed 17:31, Apr 19, 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) = 2.43 Log Kow (Exper. database match) = 2.14 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.98 (Adapted Stein & Brown method) Melting Pt (deg C): 29.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.75E-005 (Modified Grain method) MP (exp database): 247 sub deg C Subcooled liquid VP: 0.0199 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): 3570 log Kow used: 2.14 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 767.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-006 atm-m3/mole Group Method: 2.18E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.349E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (exp database) Log Kaw used: -3.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4911 Biowin2 (Non-Linear Model) : 0.2939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6506 (weeks-months) Biowin4 (Primary Survey Model) : 3.4747 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4825 Biowin6 (MITI Non-Linear Model): 0.3919 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0999 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): 2.65 Pa (0.0199 mm Hg) Log Koa (Koawin est ): 6.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E-006 Octanol/air (Koa) model: 2.8E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.08E-005 Mackay model : 9.04E-005 Octanol/air (Koa) model: 2.24E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.3059 E-12 cm3/molecule-sec Half-Life = 0.378 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.534 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.56E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 77.21 Log Koc: 1.888 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 = 0.948 (BCF = 8.867) log Kow used: 2.14 (expkow database) Volatilization from Water: Henry LC: 2.18E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3315 hours (138.1 days) Half-Life from Model Lake : 3.627E+004 hours (1511 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.386 9.07 1000 Water 27 900 1000 Soil 72.5 1.8e+003 1000 Sediment 0.125 8.1e+003 0 Persistence Time: 917 hr
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