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 Number: 7389-17-5
SMILES : COC(=O)C1CSSC1
CHEM :
MOL FOR: C5 H8 O2 S2
MOL WT : 164.24
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 227.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0625 (Modified Grain method)
VP (Pa, 25 deg C) : 8.33 (Modified Grain method)
Subcooled liquid VP: 0.0849 mm Hg (25 deg C, Mod-Grain method)
: 11.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2227
log Kow used: 1.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2545.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.69E-006 atm-m3/mole (1.71E-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: 6.065E-006 atm-m3/mole (6.145E-001 Pa-m3/mole)
VP: 0.0625 mm Hg (source: MPBPVP)
WS: 2.23E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.72 (KowWin est)
Log Kaw used: -4.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.881
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8435
Biowin2 (Non-Linear Model) : 0.9915
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9764 (weeks )
Biowin4 (Primary Survey Model) : 3.8397 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6196
Biowin6 (MITI Non-Linear Model): 0.6442
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7278
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): 11.3 Pa (0.0849 mm Hg)
Log Koa (Koawin est ): 5.881
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.65E-007
Octanol/air (Koa) model: 1.87E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.57E-006
Mackay model : 2.12E-005
Octanol/air (Koa) model: 1.49E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 237.2697 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.541 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.54E-005 (Junge-Pankow, Mackay avg)
1.49E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 36.86 L/kg (MCI method)
Log Koc: 1.567 (MCI method)
Koc : 64.7 L/kg (Kow method)
Log Koc: 1.811 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec
Kb Half-Life at pH 8: 173.333 days
Kb Half-Life at pH 7: 4.746 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.801 (BCF = 6.328 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7402 days (HL = 0.01819 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.432 (BCF = 2.704)
Log BAF Arnot-Gobas method (upper trophic) = 0.432 (BAF = 2.704)
log Kow used: 1.72 (estimated)
Volatilization from Water:
Henry LC: 1.69E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 445.3 hours (18.55 days)
Half-Life from Model Lake : 4965 hours (206.9 days)
Removal In Wastewater Treatment:
Total removal: 2.15 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.96 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.131 1.08 1000
Water 32.6 360 1000
Soil 67.1 720 1000
Sediment 0.11 3.24e+003 0
Persistence Time: 408 hr