1-Adamantanamine
C1C2CC3CC1CC(C2)(C3)N
InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
DKNWSYNQZKUICI-UHFFFAOYSA-N
CSID:2045, http://www.chemspider.com/Chemical-Structure.2045.html (accessed 16:46, Apr 16, 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) = 2.44 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 214.19 (Adapted Stein & Brown method) Melting Pt (deg C): 35.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00398 (Modified Grain method) MP (exp database): 180 deg C Subcooled liquid VP: 0.163 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): 6292 log Kow used: 2.44 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1764.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.259E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (exp database) Log Kaw used: -3.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6454 Biowin2 (Non-Linear Model) : 0.5616 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6772 (weeks-months) Biowin4 (Primary Survey Model) : 3.5194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5188 Biowin6 (MITI Non-Linear Model): 0.3328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0774 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): 21.7 Pa (0.163 mm Hg) Log Koa (Koawin est ): 5.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E-007 Octanol/air (Koa) model: 1.99E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.99E-006 Mackay model : 1.1E-005 Octanol/air (Koa) model: 1.59E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.3085 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.184 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.01E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 384.6 Log Koc: 2.585 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 = 1.179 (BCF = 15.09) log Kow used: 2.44 (expkow database) Volatilization from Water: Henry LC: 8.32E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 87.8 hours (3.658 days) Half-Life from Model Lake : 1061 hours (44.21 days) Removal In Wastewater Treatment: Total removal: 3.39 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.83 percent Total to Air: 0.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.347 6.37 1000 Water 23.7 900 1000 Soil 75.8 1.8e+003 1000 Sediment 0.175 8.1e+003 0 Persistence Time: 890 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.43 Log Kow (Exper. database match) = 2.44 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 214.19 (Adapted Stein & Brown method) Melting Pt (deg C): 35.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00398 (Modified Grain method) MP (exp database): 180 deg C Subcooled liquid VP: 0.163 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): 6292 log Kow used: 2.44 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1764.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.259E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (exp database) Log Kaw used: -3.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6454 Biowin2 (Non-Linear Model) : 0.5616 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6772 (weeks-months) Biowin4 (Primary Survey Model) : 3.5194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5188 Biowin6 (MITI Non-Linear Model): 0.3328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0774 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): 21.7 Pa (0.163 mm Hg) Log Koa (Koawin est ): 5.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E-007 Octanol/air (Koa) model: 1.99E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.99E-006 Mackay model : 1.1E-005 Octanol/air (Koa) model: 1.59E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.3085 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.184 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.01E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 384.6 Log Koc: 2.585 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 = 1.179 (BCF = 15.09) log Kow used: 2.44 (expkow database) Volatilization from Water: Henry LC: 8.32E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 87.8 hours (3.658 days) Half-Life from Model Lake : 1061 hours (44.21 days) Removal In Wastewater Treatment: Total removal: 3.39 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.83 percent Total to Air: 0.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.347 6.37 1000 Water 23.7 900 1000 Soil 75.8 1.8e+003 1000 Sediment 0.175 8.1e+003 0 Persistence Time: 890 hr
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