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CAS Num: 000078-81-9
SMILES : NCC(C)C
CHEM : 1-Propanamine, 2-methyl-
MOL FOR: C4 H11 N1
MOL WT : 73.14
------------------------------ 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) = 0.76
Log Kow (Exper. database match) = 0.73
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 72.75 (Adapted Stein & Brown method)
Melting Pt (deg C): -70.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 140 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.86E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -85 deg C
BP (exp database): 68.5 deg C
VP (exp database): 1.38E+02 mm Hg (1.84E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.253e+005
log Kow used: 0.73 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.349e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.77E-005 atm-m3/mole (1.80E+000 Pa-m3/mole)
Group Method: 2.08E-005 atm-m3/mole (2.11E+000 Pa-m3/mole)
Exper Database: 1.36E-05 atm-m3/mole (1.38E+000 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: 4.142E-005 atm-m3/mole (4.197E+000 Pa-m3/mole)
VP: 140 mm Hg (source: MPBPVP)
WS: 3.25E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.73 (exp database)
Log Kaw used: -3.255 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.985
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8666
Biowin2 (Non-Linear Model) : 0.9561
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0620 (weeks )
Biowin4 (Primary Survey Model) : 3.7855 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5274
Biowin6 (MITI Non-Linear Model): 0.6221
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7144
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): 1.84E+004 Pa (138 mm Hg)
Log Koa (Koawin est ): 3.985
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.63E-010
Octanol/air (Koa) model: 2.37E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.89E-009
Mackay model : 1.3E-008
Octanol/air (Koa) model: 1.9E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.4048 E-12 cm3/molecule-sec
Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.731 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.47E-009 (Junge-Pankow, Mackay avg)
1.9E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 37.19 L/kg (MCI method)
Log Koc: 1.570 (MCI method)
Koc : 20.28 L/kg (Kow method)
Log Koc: 1.307 (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) = -0.7704 days (HL = 0.1697 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.143 (BCF = 1.39)
Log BAF Arnot-Gobas method (upper trophic) = 0.143 (BAF = 1.39)
log Kow used: 0.73 (expkow database)
Volatilization from Water:
Henry LC: 1.36E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 37.69 hours (1.57 days)
Half-Life from Model Lake : 482.9 hours (20.12 days)
Removal In Wastewater Treatment:
Total removal: 2.61 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.75 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.909 7.46 1000
Water 32.2 360 1000
Soil 66.8 720 1000
Sediment 0.109 3.24e+003 0
Persistence Time: 397 hr