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CAS Number: 111-74-0

SMILES : N(CCNCC)CC

CHEM : 1,2-Ethanediamine, N,N'-diethyl-

MOL FOR: C6 H16 N2

MOL WT : 116.21

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 0.30

Log Kow (Exper. database match) = 0.21

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 158.97 (Adapted Stein & Brown method)

Melting Pt (deg C): -15.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.83 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 643 (Mean VP of Antoine & Grain methods)

BP (exp database): 146 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 6.981e+005

log Kow used: 0.21 (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 v1.00):

Class(es) found:

Aliphatic Amines

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.79E-009 atm-m3/mole (8.91E-004 Pa-m3/mole)

Group Method: 1.62E-009 atm-m3/mole (1.64E-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: 1.058E-006 atm-m3/mole (1.072E-001 Pa-m3/mole)

VP: 4.83 mm Hg (source: MPBPVP)

WS: 6.98E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.21 (exp database)

Log Kaw used: -6.444 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.654

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9999

Biowin2 (Non-Linear Model) : 0.9728

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9912 (weeks )

Biowin4 (Primary Survey Model) : 3.7666 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6315

Biowin6 (MITI Non-Linear Model): 0.5887

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1355

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): 589 Pa (4.42 mm Hg)

Log Koa (Koawin est ): 6.654

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 5.09E-009

Octanol/air (Koa) model: 1.11E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.84E-007

Mackay model : 4.07E-007

Octanol/air (Koa) model: 8.85E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 165.0750 E-12 cm3/molecule-sec

Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.778 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.96E-007 (Junge-Pankow, Mackay avg)

8.85E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 61.57 L/kg (MCI method)

Log Koc: 1.789 (MCI method)

Koc : 8.997 L/kg (Kow method)

Log Koc: 0.954 (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) = -0.3701 days (HL = 0.4265 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.024 (BCF = 1.057)

Log BAF Arnot-Gobas method (upper trophic) = 0.024 (BAF = 1.057)

log Kow used: 0.21 (expkow database)

Volatilization from Water:

Henry LC: 1.62E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.896E+005 hours (1.623E+004 days)

Half-Life from Model Lake : 4.25E+006 hours (1.771E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.85 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 0.0257 1.55 1000

Water 22.3 360 1000

Soil 77.5 720 1000

Sediment 0.0972 3.24e+003 0

Persistence Time: 659 hr

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