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CAS Num: 000107-15-3
SMILES : NCCN
CHEM : 1,2-Ethanediamine
MOL FOR: C2 H8 N2
MOL WT : 60.10
------------------------------ 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) = -1.62
Log Kow (Exper. database match) = -2.04
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 103.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 17.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.38E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): 11.1 deg C
BP (exp database): 117 deg C
VP (exp database): 1.20E+01 mm Hg (1.60E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.04 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: US EPA (1981)
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 : 1.03E-009 atm-m3/mole (1.05E-004 Pa-m3/mole)
Group Method: 1.77E-010 atm-m3/mole (1.80E-005 Pa-m3/mole)
Exper Database: 1.73E-09 atm-m3/mole (1.75E-004 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: 1.416E-006 atm-m3/mole (1.434E-001 Pa-m3/mole)
VP: 17.9 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: -2.04 (exp database)
Log Kaw used: -7.150 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.110
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0266
Biowin2 (Non-Linear Model) : 0.9876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1152 (weeks )
Biowin4 (Primary Survey Model) : 3.8476 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6987
Biowin6 (MITI Non-Linear Model): 0.7466
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2426
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): 1.6E+003 Pa (12 mm Hg)
Log Koa (Koawin est ): 5.110
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.87E-009
Octanol/air (Koa) model: 3.16E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.77E-008
Mackay model : 1.5E-007
Octanol/air (Koa) model: 2.53E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.3681 E-12 cm3/molecule-sec
Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.025 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.09E-007 (Junge-Pankow, Mackay avg)
2.53E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.87 L/kg (MCI method)
Log Koc: 1.172 (MCI method)
Koc : 0.5664 L/kg (Kow method)
Log Koc: -0.247 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4563 days (HL = 0.03497 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8936)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8936)
log Kow used: -2.04 (expkow database)
Volatilization from Water:
Henry LC: 1.73E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.624E+005 hours (1.093E+004 days)
Half-Life from Model Lake : 2.862E+006 hours (1.193E+005 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 0.0333 4.05 1000
Water 29 360 1000
Soil 70.9 720 1000
Sediment 0.0711 3.24e+003 0
Persistence Time: 629 hr