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CAS Num: 000121-44-8
SMILES : N(CC)(CC)CC
CHEM : Ethanamine, N,N-diethyl-
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) = 1.51
Log Kow (Exper. database match) = 1.45
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 95.48 (Adapted Stein & Brown method)
Melting Pt (deg C): -70.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 59.1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.88E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -114.7 deg C
BP (exp database): 89.3 deg C
VP (exp database): 5.71E+01 mm Hg (7.61E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.826e+004
log Kow used: 1.45 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6.86e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44037 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.54E-005 atm-m3/mole (8.66E+000 Pa-m3/mole)
Group Method: 2.23E-004 atm-m3/mole (2.26E+001 Pa-m3/mole)
Exper Database: 1.49E-04 atm-m3/mole (1.51E+001 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: 1.153E-004 atm-m3/mole (1.168E+001 Pa-m3/mole)
VP: 59.1 mm Hg (source: MPBPVP)
WS: 6.83E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.45 (exp database)
Log Kaw used: -2.215 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.665
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4941
Biowin2 (Non-Linear Model) : 0.3427
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7207 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4137 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4757
Biowin6 (MITI Non-Linear Model): 0.5278
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3995
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): 7.61E+003 Pa (57.1 mm Hg)
Log Koa (Koawin est ): 3.665
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.94E-010
Octanol/air (Koa) model: 1.14E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.42E-008
Mackay model : 3.15E-008
Octanol/air (Koa) model: 9.08E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.5604 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.387 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.29E-008 (Junge-Pankow, Mackay avg)
9.08E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 50.81 L/kg (MCI method)
Log Koc: 1.706 (MCI method)
Koc : 45.9 L/kg (Kow method)
Log Koc: 1.662 (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 = 0.624 (BCF = 4.204 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3260 days (HL = 0.04721 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.430 (BCF = 2.689)
Log BAF Arnot-Gobas method (upper trophic) = 0.430 (BAF = 2.689)
log Kow used: 1.45 (expkow database)
Volatilization from Water:
Henry LC: 0.000149 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.979 hours
Half-Life from Model Lake : 138.7 hours (5.778 days)
Removal In Wastewater Treatment:
Total removal: 8.74 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 6.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.487 2.77 1000
Water 29.5 900 1000
Soil 69.9 1.8e+003 1000
Sediment 0.128 8.1e+003 0
Persistence Time: 486 hr