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CAS Num: 000111-26-2
SMILES : NCCCCCC
CHEM : 1-Hexanamine
MOL FOR: C6 H15 N1
MOL WT : 101.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.82
Log Kow (Exper. database match) = 2.06
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 134.84 (Adapted Stein & Brown method)
Melting Pt (deg C): -33.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.82 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.18E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -22.9 deg C
BP (exp database): 132.8 deg C
VP (exp database): 8.99E+00 mm Hg (1.20E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.057e+004
log Kow used: 2.06 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.2e+004 mg/L (25 deg C)
Exper. Ref: EPA
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16353 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.12E-005 atm-m3/mole (3.17E+000 Pa-m3/mole)
Group Method: 3.46E-005 atm-m3/mole (3.50E+000 Pa-m3/mole)
Exper Database: 2.68E-05 atm-m3/mole (2.72E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.709E-005 atm-m3/mole (5.785E+000 Pa-m3/mole)
VP: 8.82 mm Hg (source: MPBPVP)
WS: 2.06E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.06 (exp database)
Log Kaw used: -2.960 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.020
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9616
Biowin2 (Non-Linear Model) : 0.9893
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2983 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0141 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6919
Biowin6 (MITI Non-Linear Model): 0.8156
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7460
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): 1.2E+003 Pa (8.99 mm Hg)
Log Koa (Koawin est ): 5.020
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.5E-009
Octanol/air (Koa) model: 2.57E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.04E-008
Mackay model : 2E-007
Octanol/air (Koa) model: 2.06E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.2393 E-12 cm3/molecule-sec
Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.447 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.45E-007 (Junge-Pankow, Mackay avg)
2.06E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 146.9 L/kg (MCI method)
Log Koc: 2.167 (MCI method)
Koc : 110.3 L/kg (Kow method)
Log Koc: 2.043 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.026 (BCF = 10.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3565 days (HL = 0.44 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.073 (BCF = 11.83)
Log BAF Arnot-Gobas method (upper trophic) = 1.073 (BAF = 11.83)
log Kow used: 2.06 (expkow database)
Volatilization from Water:
Henry LC: 2.68E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 23 hours
Half-Life from Model Lake : 335.3 hours (13.97 days)
Removal In Wastewater Treatment:
Total removal: 3.72 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.18 percent
Total to Air: 1.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.21 6.89 1000
Water 28.3 208 1000
Soil 70.3 416 1000
Sediment 0.18 1.87e+003 0
Persistence Time: 268 hr