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CAS Number: 109-55-7
SMILES : N(CCCN)(C)C
CHEM : 1,3-Propanediamine, N,N-dimethyl-
MOL FOR: C5 H14 N2
MOL WT : 102.18
------------------------------ 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) = -0.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 134.20 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.74 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.17E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -60 deg C
BP (exp database): 133 deg C
VP (exp database): 1.00E+01 mm Hg (1.33E+003 Pa) at 30 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.45 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: NIH NTP Reports web-site
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 : 6.62E-009 atm-m3/mole (6.71E-004 Pa-m3/mole)
Group Method: 4.45E-009 atm-m3/mole (4.51E-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: 1.175E-006 atm-m3/mole (1.191E-001 Pa-m3/mole)
VP: 8.74 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: -0.45 (KowWin est)
Log Kaw used: -6.568 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.118
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6475
Biowin2 (Non-Linear Model) : 0.6094
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7430 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4556 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5057
Biowin6 (MITI Non-Linear Model): 0.4450
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1427
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.33E+003 Pa (10 mm Hg)
Log Koa (Koawin est ): 6.118
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25E-009
Octanol/air (Koa) model: 3.22E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.13E-008
Mackay model : 1.8E-007
Octanol/air (Koa) model: 2.58E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 112.3107 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.143 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.31E-007 (Junge-Pankow, Mackay avg)
2.58E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.42 L/kg (MCI method)
Log Koc: 1.454 (MCI method)
Koc : 3.882 L/kg (Kow method)
Log Koc: 0.589 (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) = -1.7509 days (HL = 0.01775 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9087)
Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9087)
log Kow used: -0.45 (estimated)
Volatilization from Water:
Henry LC: 4.45E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.33E+005 hours (5542 days)
Half-Life from Model Lake : 1.451E+006 hours (6.046E+004 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 0.0341 2.29 1000
Water 28 900 1000
Soil 71.9 1.8e+003 1000
Sediment 0.0911 8.1e+003 0
Persistence Time: 1.14e+003 hr