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CAS Number: 110-18-9
SMILES : N(CCN(C)C)(C)C
CHEM : 1,2-Ethanediamine, N,N,N ,N -tetramethyl-
MOL FOR: C6 H16 N2
MOL WT : 116.21
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -0.26
Log Kow (Exper. database match) = 0.30
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 118.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -47.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 15 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -55 deg C
BP (exp database): 121 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.848e+005
log Kow used: 0.30 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.40E-008 atm-m3/mole (2.44E-003 Pa-m3/mole)
Group Method: 5.60E-008 atm-m3/mole (5.68E-003 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: 3.922E-006 atm-m3/mole (3.974E-001 Pa-m3/mole)
VP: 15 mm Hg (source: MPBPVP)
WS: 5.85E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.30 (exp database)
Log Kaw used: -6.008 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.308
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2817
Biowin2 (Non-Linear Model) : 0.0436
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4328 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1041 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2972
Biowin6 (MITI Non-Linear Model): 0.1720
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5799
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): 1.87E+003 Pa (14 mm Hg)
Log Koa (Koawin est ): 6.308
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-009
Octanol/air (Koa) model: 4.99E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-008
Mackay model : 1.29E-007
Octanol/air (Koa) model: 3.99E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 158.4273 E-12 cm3/molecule-sec
Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.810 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.33E-008 (Junge-Pankow, Mackay avg)
3.99E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.35 L/kg (MCI method)
Log Koc: 1.214 (MCI method)
Koc : 9.127 L/kg (Kow method)
Log Koc: 0.960 (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) = -2.2799 days (HL = 0.005249 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.031 (BCF = 0.9311)
Log BAF Arnot-Gobas method (upper trophic) = -0.031 (BAF = 0.9311)
log Kow used: 0.30 (expkow database)
Volatilization from Water:
Henry LC: 5.6E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.127E+004 hours (469.7 days)
Half-Life from Model Lake : 1.231E+005 hours (5127 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 0.0969 1.62 1000
Water 38 900 1000
Soil 61.8 1.8e+003 1000
Sediment 0.102 8.1e+003 0
Persistence Time: 749 hr