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CAS Num: 000111-40-0
SMILES : N(CCN)CCN
CHEM : 1,2-Ethanediamine, N-(2-aminoethyl)-
MOL FOR: C4 H13 N3
MOL WT : 103.17
------------------------------ 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) = -2.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 189.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.254 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 33.9 (Mean VP of Antoine & Grain methods)
MP (exp database): -39 deg C
BP (exp database): 207 deg C
VP (exp database): 2.32E-01 mm Hg (3.09E+001 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: -2.13 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
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 : 3.10E-013 atm-m3/mole (3.14E-008 Pa-m3/mole)
Group Method: 1.09E-014 atm-m3/mole (1.11E-009 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: 3.448E-008 atm-m3/mole (3.494E-003 Pa-m3/mole)
VP: 0.254 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: -2.13 (KowWin est)
Log Kaw used: -10.897 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.767
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1599
Biowin2 (Non-Linear Model) : 0.9924
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0445 (weeks )
Biowin4 (Primary Survey Model) : 3.8287 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7027
Biowin6 (MITI Non-Linear Model): 0.6015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4719
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): 30.9 Pa (0.232 mm Hg)
Log Koa (Koawin est ): 8.767
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.7E-008
Octanol/air (Koa) model: 0.000144
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.5E-006
Mackay model : 7.76E-006
Octanol/air (Koa) model: 0.0114
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 147.7361 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.869 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.63E-006 (Junge-Pankow, Mackay avg)
0.0114 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 33.78 L/kg (MCI method)
Log Koc: 1.529 (MCI method)
Koc : 0.4569 L/kg (Kow method)
Log Koc: -0.340 (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) = -1.1400 days (HL = 0.07244 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: -2.13 (estimated)
Volatilization from Water:
Henry LC: 1.09E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.456E+010 hours (2.273E+009 days)
Half-Life from Model Lake : 5.952E+011 hours (2.48E+010 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 2.12e-007 1.74 1000
Water 23.8 360 1000
Soil 76.2 720 1000
Sediment 0.0769 3.24e+003 0
Persistence Time: 700 hr