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CAS Number: 317803-03-5
SMILES : C1CSCN1CCS
CHEM : 2-(1,3-thiazolidin-3-yl)ethanethiol
MOL FOR: C5 H11 N1 S2
MOL WT : 149.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 225.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0723 (Modified Grain method)
VP (Pa, 25 deg C) : 9.64 (Modified Grain method)
Subcooled liquid VP: 0.0922 mm Hg (25 deg C, Mod-Grain method)
: 12.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.229e+005
log Kow used: 0.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 68315 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.79E-006 atm-m3/mole (3.84E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.398E-008 atm-m3/mole (4.456E-003 Pa-m3/mole)
VP: 0.0723 mm Hg (source: MPBPVP)
WS: 3.23E+005 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: -3.810 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.260
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4712
Biowin2 (Non-Linear Model) : 0.2085
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6145 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3444 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3412
Biowin6 (MITI Non-Linear Model): 0.2583
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5468
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): 12.3 Pa (0.0922 mm Hg)
Log Koa (Koawin est ): 4.260
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.44E-007
Octanol/air (Koa) model: 4.47E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.81E-006
Mackay model : 1.95E-005
Octanol/air (Koa) model: 3.57E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 175.7790 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.730 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.42E-005 (Junge-Pankow, Mackay avg)
3.57E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 102.6 L/kg (MCI method)
Log Koc: 2.011 (MCI method)
Koc : 12.84 L/kg (Kow method)
Log Koc: 1.109 (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) = -2.2281 days (HL = 0.005915 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.023 (BCF = 0.9491)
Log BAF Arnot-Gobas method (upper trophic) = -0.023 (BAF = 0.9491)
log Kow used: 0.45 (estimated)
Volatilization from Water:
Henry LC: 3.79E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 190 hours (7.916 days)
Half-Life from Model Lake : 2175 hours (90.63 days)
Removal In Wastewater Treatment:
Total removal: 2.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0827 1.46 1000
Water 24.5 900 1000
Soil 75.2 1.8e+003 1000
Sediment 0.168 8.1e+003 0
Persistence Time: 889 hr