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CAS Number: 71-44-3
SMILES : N(CCCCNCCCN)CCCN
CHEM : 1,4-Butanediamine, N,N'-bis(3-aminopropyl)-
MOL FOR: C10 H26 N4
MOL WT : 202.35
------------------------------ 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) = -0.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 321.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 105.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.66E-005 (Modified Grain method)
MP (exp database): 301.5 deg C
Subcooled liquid VP: 0.000613 mm Hg (25 deg C, Mod-Grain method)
: 0.0817 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.89E-016 atm-m3/mole (2.93E-011 Pa-m3/mole)
Group Method: 2.68E-018 atm-m3/mole (2.72E-013 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: 1.331E-013 atm-m3/mole (1.349E-008 Pa-m3/mole)
VP: 5E-007 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.68 (KowWin est)
Log Kaw used: -13.928 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.248
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2665
Biowin2 (Non-Linear Model) : 0.9898
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8498 (weeks )
Biowin4 (Primary Survey Model) : 3.7289 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7375
Biowin6 (MITI Non-Linear Model): 0.4603
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.8051
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): 0.0817 Pa (0.000613 mm Hg)
Log Koa (Koawin est ): 13.248
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.67E-005
Octanol/air (Koa) model: 4.35
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00132
Mackay model : 0.00293
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 237.7563 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.540 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00213 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 846.8 L/kg (MCI method)
Log Koc: 2.928 (MCI method)
Koc : 2.62 L/kg (Kow method)
Log Koc: 0.418 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3967 days (HL = 0.4011 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.9139)
Log BAF Arnot-Gobas method (upper trophic) = -0.039 (BAF = 0.9139)
log Kow used: -0.68 (estimated)
Volatilization from Water:
Henry LC: 2.68E-018 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.108E+014 hours (1.295E+013 days)
Half-Life from Model Lake : 3.39E+015 hours (1.413E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.01e-011 1.08 1000
Water 16.3 360 1000
Soil 83.2 720 1000
Sediment 0.501 3.24e+003 0
Persistence Time: 781 hr