1-Heptanamine
CCCCCCCN
InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3
WJYIASZWHGOTOU-UHFFFAOYSA-N
CSID:7835, http://www.chemspider.com/Chemical-Structure.7835.html (accessed 22:37, 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) = 2.31 Log Kow (Exper. database match) = 2.57 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 157.07 (Adapted Stein & Brown method) Melting Pt (deg C): -21.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03 (Mean VP of Antoine & Grain methods) MP (exp database): -18 deg C BP (exp database): 156 deg C VP (exp database): 2.74E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6791 log Kow used: 2.57 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5407.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-005 atm-m3/mole Group Method: 4.88E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.764E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (exp database) Log Kaw used: -2.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9550 Biowin2 (Non-Linear Model) : 0.9870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2673 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9939 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6996 Biowin6 (MITI Non-Linear Model): 0.8192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7720 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): 365 Pa (2.74 mm Hg) Log Koa (Koawin est ): 5.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.21E-009 Octanol/air (Koa) model: 5.37E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.97E-007 Mackay model : 6.57E-007 Octanol/air (Koa) model: 4.3E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6523 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.321 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.77E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 380.7 Log Koc: 2.581 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 = 1.279 (BCF = 19.01) log Kow used: 2.57 (expkow database) Volatilization from Water: Henry LC: 4.88E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 13.97 hours Half-Life from Model Lake : 242.4 hours (10.1 days) Removal In Wastewater Treatment: Total removal: 5.77 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.15 percent Total to Air: 2.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.24 6.64 1000 Water 27.8 208 1000 Soil 70.8 416 1000 Sediment 0.181 1.87e+003 0 Persistence Time: 263 hr
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