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CAS Number: 112-24-3
SMILES : N(CCNCCN)CCN
CHEM : 1,2-Ethanediamine, N,N -bis(2-aminoethyl)-
MOL FOR: C6 H18 N4
MOL WT : 146.24
------------------------------ 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) = -2.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0112 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.49 (Mean VP of Antoine & Grain methods)
MP (exp database): 12 deg C
BP (exp database): 266.5 deg C
VP (exp database): 4.12E-04 mm Hg (5.49E-002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.65 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4.77e+006 mg/L ( deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
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 : 9.30E-017 atm-m3/mole (9.43E-012 Pa-m3/mole)
Group Method: 6.74E-019 atm-m3/mole (6.83E-014 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: 2.155E-009 atm-m3/mole (2.184E-004 Pa-m3/mole)
VP: 0.0112 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: -2.65 (KowWin est)
Log Kaw used: -14.420 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.770
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2932
Biowin2 (Non-Linear Model) : 0.9954
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9738 (weeks )
Biowin4 (Primary Survey Model) : 3.8099 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7067
Biowin6 (MITI Non-Linear Model): 0.4360
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.7012
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): 0.0549 Pa (0.000412 mm Hg)
Log Koa (Koawin est ): 11.770
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.46E-005
Octanol/air (Koa) model: 0.145
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00197
Mackay model : 0.00435
Octanol/air (Koa) model: 0.92
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 232.1042 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.553 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00316 (Junge-Pankow, Mackay avg)
0.92 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 76.77 L/kg (MCI method)
Log Koc: 1.885 (MCI method)
Koc : 0.2131 L/kg (Kow method)
Log Koc: -0.671 (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) = -0.9533 days (HL = 0.1113 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -2.65 (estimated)
Volatilization from Water:
Henry LC: 6.74E-019 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.05E+015 hours (4.377E+013 days)
Half-Life from Model Lake : 1.146E+016 hours (4.775E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.25e-011 1.11 1000
Water 20.2 360 1000
Soil 79.7 720 1000
Sediment 0.1 3.24e+003 0
Persistence Time: 736 hr