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CAS Num: 000102-69-2
SMILES : N(CCC)(CCC)CCC
CHEM : 1-Propanamine, N,N-dipropyl-
MOL FOR: C9 H21 N1
MOL WT : 143.27
------------------------------ 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) = 2.99
Log Kow (Exper. database match) = 2.79
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 164.00 (Adapted Stein & Brown method)
Melting Pt (deg C): -33.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.03 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 404 (Mean VP of Antoine & Grain methods)
MP (exp database): -93.5 deg C
BP (exp database): 156 deg C
VP (exp database): 1.51E+00 mm Hg (2.01E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3423
log Kow used: 2.79 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 748 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1526.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.00E-004 atm-m3/mole (2.03E+001 Pa-m3/mole)
Group Method: 6.29E-004 atm-m3/mole (6.37E+001 Pa-m3/mole)
Exper Database: 3.81E-04 atm-m3/mole (3.86E+001 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: 1.669E-004 atm-m3/mole (1.691E+001 Pa-m3/mole)
VP: 3.03 mm Hg (source: MPBPVP)
WS: 3.42E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.79 (exp database)
Log Kaw used: -1.808 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.598
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4741
Biowin2 (Non-Linear Model) : 0.2229
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6278 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3530 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4988
Biowin6 (MITI Non-Linear Model): 0.5461
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3215
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): 201 Pa (1.51 mm Hg)
Log Koa (Koawin est ): 4.598
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-008
Octanol/air (Koa) model: 9.73E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-007
Mackay model : 1.19E-006
Octanol/air (Koa) model: 7.78E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.0004 E-12 cm3/molecule-sec
Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.258 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.65E-007 (Junge-Pankow, Mackay avg)
7.78E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 307.5 L/kg (MCI method)
Log Koc: 2.488 (MCI method)
Koc : 252.9 L/kg (Kow method)
Log Koc: 2.403 (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 = 1.508 (BCF = 32.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9495 days (HL = 0.1123 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.420 (BCF = 26.29)
Log BAF Arnot-Gobas method (upper trophic) = 1.420 (BAF = 26.29)
log Kow used: 2.79 (expkow database)
Volatilization from Water:
Henry LC: 0.000381 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.061 hours
Half-Life from Model Lake : 133.8 hours (5.573 days)
Removal In Wastewater Treatment:
Total removal: 18.21 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.77 percent
Total to Air: 14.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.331 2.52 1000
Water 16.6 900 1000
Soil 82.8 1.8e+003 1000
Sediment 0.287 8.1e+003 0
Persistence Time: 643 hr