1-(1-Cyclohexen-1-yl)methanamine
C1CCC(=CC1)CN
InChI=1S/C7H13N/c8-6-7-4-2-1-3-5-7/h4H,1-3,5-6,8H2
AYQJCDBGGILQIZ-UHFFFAOYSA-N
CSID:105786, http://www.chemspider.com/Chemical-Structure.105786.html (accessed 11:14, Mar 29, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 173.78 (Adapted Stein & Brown method) Melting Pt (deg C): -4.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2e+004 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46916 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.510E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -3.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8484 Biowin2 (Non-Linear Model) : 0.9269 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9779 (weeks ) Biowin4 (Primary Survey Model) : 3.7306 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5492 Biowin6 (MITI Non-Linear Model): 0.6072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4858 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 157 Pa (1.18 mm Hg) Log Koa (Koawin est ): 5.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E-008 Octanol/air (Koa) model: 3.47E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.89E-007 Mackay model : 1.53E-006 Octanol/air (Koa) model: 2.77E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.7099 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.055 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.11E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 389 Log Koc: 2.590 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 = 0.868 (BCF = 7.386) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 1.9E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 33.57 hours (1.399 days) Half-Life from Model Lake : 454.6 hours (18.94 days) Removal In Wastewater Treatment: Total removal: 3.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 percent Total to Air: 1.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0679 0.491 1000 Water 31.3 360 1000 Soil 68.5 720 1000 Sediment 0.115 3.24e+003 0 Persistence Time: 394 hr
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