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CAS Number: 106-20-7
SMILES : N(CC(CCCC)CC)CC(CCCC)CC
CHEM : 1-Hexanamine, 2-ethyl-N-(2-ethylhexyl)-
MOL FOR: C16 H35 N1
MOL WT : 241.46
------------------------------ 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) = 6.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00529 (Modified Grain method)
VP (Pa, 25 deg C) : 0.706 (Modified Grain method)
MP (exp database): -60 deg C
BP (exp database): 281.1 deg C
VP (exp database): 1.00E-02 mm Hg (1.33E+000 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6766
log Kow used: 6.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1362 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.78E-004 atm-m3/mole (8.90E+001 Pa-m3/mole)
Group Method: 2.39E-003 atm-m3/mole (2.42E+002 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: 2.484E-003 atm-m3/mole (2.517E+002 Pa-m3/mole)
VP: 0.00529 mm Hg (source: MPBPVP)
WS: 0.677 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.56 (KowWin est)
Log Kaw used: -1.445 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.005
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0033
Biowin2 (Non-Linear Model) : 0.9876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2867 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0808 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4215
Biowin6 (MITI Non-Linear Model): 0.3643
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0122
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.33 Pa (0.01 mm Hg)
Log Koa (Koawin est ): 8.005
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25E-006
Octanol/air (Koa) model: 2.48E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.13E-005
Mackay model : 0.00018
Octanol/air (Koa) model: 0.00198
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.5048 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.252 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000131 (Junge-Pankow, Mackay avg)
0.00198 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.088E+004 L/kg (MCI method)
Log Koc: 4.490 (MCI method)
Koc : 3.236E+004 L/kg (Kow method)
Log Koc: 4.510 (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 = 2.618 (BCF = 415.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1734 days (HL = 14.91 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.477 (BCF = 3000)
Log BAF Arnot-Gobas method (upper trophic) = 4.871 (BAF = 7.432e+004)
log Kow used: 6.56 (estimated)
Volatilization from Water:
Henry LC: 0.00239 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.966 hours
Half-Life from Model Lake : 151.7 hours (6.323 days)
Removal In Wastewater Treatment:
Total removal: 93.59 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.32 percent
Total to Air: 0.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.545 2.5 1000
Water 18.9 208 1000
Soil 71.7 416 1000
Sediment 8.83 1.87e+003 0
Persistence Time: 277 hr