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CAS Number: 10563-23-2
SMILES : N(CCCN)CC
CHEM : 1,3-Propanediamine, N-ethyl-
MOL FOR: C5 H14 N2
MOL WT : 102.18
------------------------------ 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) = -0.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 154.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.29 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 439 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.17 (estimated)
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 : 4.00E-009 atm-m3/mole (4.06E-004 Pa-m3/mole)
Group Method: 7.56E-010 atm-m3/mole (7.66E-005 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: 4.423E-007 atm-m3/mole (4.482E-002 Pa-m3/mole)
VP: 3.29 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: -0.17 (KowWin est)
Log Kaw used: -6.786 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.616
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0066
Biowin2 (Non-Linear Model) : 0.9776
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0222 (weeks )
Biowin4 (Primary Survey Model) : 3.7869 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6728
Biowin6 (MITI Non-Linear Model): 0.6779
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2151
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): 401 Pa (3.01 mm Hg)
Log Koa (Koawin est ): 6.616
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.48E-009
Octanol/air (Koa) model: 1.01E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.7E-007
Mackay model : 5.98E-007
Octanol/air (Koa) model: 8.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.6346 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.110 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.34E-007 (Junge-Pankow, Mackay avg)
8.11E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 55.14 L/kg (MCI method)
Log Koc: 1.741 (MCI method)
Koc : 5.831 L/kg (Kow method)
Log Koc: 0.766 (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) = -0.6961 days (HL = 0.2013 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.019 (BCF = 0.9572)
Log BAF Arnot-Gobas method (upper trophic) = -0.019 (BAF = 0.9572)
log Kow used: -0.17 (estimated)
Volatilization from Water:
Henry LC: 7.56E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.828E+005 hours (3.262E+004 days)
Half-Life from Model Lake : 8.54E+006 hours (3.558E+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 0.0135 2.22 1000
Water 22 360 1000
Soil 77.9 720 1000
Sediment 0.0899 3.24e+003 0
Persistence Time: 696 hr