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CAS Number: 111-92-2
SMILES : N(CCCC)CCCC
CHEM : 1-Butanamine, N-butyl-
MOL FOR: C8 H19 N1
MOL WT : 129.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.77
Log Kow (Exper. database match) = 2.83
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 161.79 (Adapted Stein & Brown method)
Melting Pt (deg C): -29.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.56 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 341 (Mean VP of Antoine & Grain methods)
MP (exp database): -62 deg C
BP (exp database): 159.6 deg C
VP (exp database): 2.59E+00 mm Hg (3.45E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3611
log Kow used: 2.83 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3500 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4282.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.11E-005 atm-m3/mole (9.23E+000 Pa-m3/mole)
Group Method: 1.04E-004 atm-m3/mole (1.06E+001 Pa-m3/mole)
Exper Database: 8.90E-05 atm-m3/mole (9.02E+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: 1.206E-004 atm-m3/mole (1.222E+001 Pa-m3/mole)
VP: 2.56 mm Hg (source: MPBPVP)
WS: 3.61E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.83 (exp database)
Log Kaw used: -2.439 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.269
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0567
Biowin2 (Non-Linear Model) : 0.9975
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5347 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2427 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6582
Biowin6 (MITI Non-Linear Model): 0.7550
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3747
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): 345 Pa (2.59 mm Hg)
Log Koa (Koawin est ): 5.269
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.69E-009
Octanol/air (Koa) model: 4.56E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.14E-007
Mackay model : 6.95E-007
Octanol/air (Koa) model: 3.65E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.8264 E-12 cm3/molecule-sec
Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.429 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.04E-007 (Junge-Pankow, Mackay avg)
3.65E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 298.9 L/kg (MCI method)
Log Koc: 2.475 (MCI method)
Koc : 279.8 L/kg (Kow method)
Log Koc: 2.447 (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 v3.01):
Log BCF from regression-based method = 1.534 (BCF = 34.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1116 days (HL = 1.293 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.804 (BCF = 63.65)
Log BAF Arnot-Gobas method (upper trophic) = 1.804 (BAF = 63.65)
log Kow used: 2.83 (expkow database)
Volatilization from Water:
Henry LC: 8.9E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 8.639 hours
Half-Life from Model Lake : 189.6 hours (7.899 days)
Removal In Wastewater Treatment:
Total removal: 8.64 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.25 percent
Total to Air: 4.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.591 2.86 1000
Water 26.1 208 1000
Soil 73 416 1000
Sediment 0.265 1.87e+003 0
Persistence Time: 260 hr