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CAS Number: 109-54-6
SMILES : CLCCCN(C)C
CHEM : 1-Propanamine, 3-chloro-N,N-dimethyl-
MOL FOR: C5 H12 CL1 N1
MOL WT : 121.61
------------------------------ 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) = 1.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 134.81 (Adapted Stein & Brown method)
Melting Pt (deg C): -49.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.05 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.07E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.222e+004
log Kow used: 1.27 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 7.7e+004 mg/L ( deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57242 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.27E-005 atm-m3/mole (2.30E+000 Pa-m3/mole)
Group Method: 4.66E-006 atm-m3/mole (4.72E-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: 1.567E-005 atm-m3/mole (1.587E+000 Pa-m3/mole)
VP: 8.05 mm Hg (source: MPBPVP)
WS: 8.22E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.27 (KowWin est)
Log Kaw used: -3.032 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.302
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3730
Biowin2 (Non-Linear Model) : 0.0577
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5024 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2837 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4157
Biowin6 (MITI Non-Linear Model): 0.2430
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3346
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): 991 Pa (7.43 mm Hg)
Log Koa (Koawin est ): 4.302
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.03E-009
Octanol/air (Koa) model: 4.92E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.09E-007
Mackay model : 2.42E-007
Octanol/air (Koa) model: 3.94E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 80.0638 E-12 cm3/molecule-sec
Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.603 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.76E-007 (Junge-Pankow, Mackay avg)
3.94E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 46.38 L/kg (MCI method)
Log Koc: 1.666 (MCI method)
Koc : 36.49 L/kg (Kow method)
Log Koc: 1.562 (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 = 0.508 (BCF = 3.222 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3165 days (HL = 0.04825 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.330 (BCF = 2.14)
Log BAF Arnot-Gobas method (upper trophic) = 0.330 (BAF = 2.14)
log Kow used: 1.27 (estimated)
Volatilization from Water:
Henry LC: 4.66E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 139.7 hours (5.82 days)
Half-Life from Model Lake : 1616 hours (67.34 days)
Removal In Wastewater Treatment:
Total removal: 2.18 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 percent
Total to Air: 0.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.207 3.21 1000
Water 30.1 900 1000
Soil 69.5 1.8e+003 1000
Sediment 0.124 8.1e+003 0
Persistence Time: 788 hr