This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 004104-45-4
SMILES : S(CCCN)C
CHEM : 1-Propanamine, 3-(methylthio)-
MOL FOR: C4 H11 N1 S1
MOL WT : 105.20
------------------------------ 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) = 0.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 154.15 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.31 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 441 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.928e+005
log Kow used: 0.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6042e+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 : 1.42E-007 atm-m3/mole (1.44E-002 Pa-m3/mole)
Group Method: 5.73E-008 atm-m3/mole (5.81E-003 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: 9.297E-007 atm-m3/mole (9.421E-002 Pa-m3/mole)
VP: 3.31 mm Hg (source: MPBPVP)
WS: 4.93E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.43 (KowWin est)
Log Kaw used: -5.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.666
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8513
Biowin2 (Non-Linear Model) : 0.9324
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9911 (weeks )
Biowin4 (Primary Survey Model) : 3.7392 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5811
Biowin6 (MITI Non-Linear Model): 0.6253
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0118
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): 403 Pa (3.02 mm Hg)
Log Koa (Koawin est ): 5.666
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.45E-009
Octanol/air (Koa) model: 1.14E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.69E-007
Mackay model : 5.96E-007
Octanol/air (Koa) model: 9.1E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.8187 E-12 cm3/molecule-sec
Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.864 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.33E-007 (Junge-Pankow, Mackay avg)
9.1E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 80.58 L/kg (MCI method)
Log Koc: 1.906 (MCI method)
Koc : 13.84 L/kg (Kow method)
Log Koc: 1.141 (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) = -0.9502 days (HL = 0.1122 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.052 (BCF = 1.127)
Log BAF Arnot-Gobas method (upper trophic) = 0.052 (BAF = 1.127)
log Kow used: 0.43 (estimated)
Volatilization from Water:
Henry LC: 5.73E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.048E+004 hours (436.7 days)
Half-Life from Model Lake : 1.144E+005 hours (4768 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.375 5.73 1000
Water 25.7 360 1000
Soil 73.8 720 1000
Sediment 0.131 3.24e+003 0
Persistence Time: 512 hr