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CAS Number: 557-22-2
SMILES : C1CSSC1
CHEM : dithiolane
MOL FOR: C3 H6 S2
MOL WT : 106.20
------------------------------ 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) = 2.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 146.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.78 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 637 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1336
log Kow used: 2.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1444.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.10E-004 atm-m3/mole (7.19E+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: 5.000E-004 atm-m3/mole (5.066E+001 Pa-m3/mole)
VP: 4.78 mm Hg (source: MPBPVP)
WS: 1.34E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.25 (KowWin est)
Log Kaw used: -1.537 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.787
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6970
Biowin2 (Non-Linear Model) : 0.8177
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9645 (weeks )
Biowin4 (Primary Survey Model) : 3.6945 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4554
Biowin6 (MITI Non-Linear Model): 0.5422
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4760
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2761
BioHC Half-Life (days) : 18.8829
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 584 Pa (4.38 mm Hg)
Log Koa (Koawin est ): 3.787
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.14E-009
Octanol/air (Koa) model: 1.5E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.86E-007
Mackay model : 4.11E-007
Octanol/air (Koa) model: 1.2E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 237.3742 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):
2.98E-007 (Junge-Pankow, Mackay avg)
1.2E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 79.99 L/kg (MCI method)
Log Koc: 1.903 (MCI method)
Koc : 89.61 L/kg (Kow method)
Log Koc: 1.952 (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 = 1.153 (BCF = 14.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8285 days (HL = 0.1484 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.143 (BCF = 13.89)
Log BAF Arnot-Gobas method (upper trophic) = 1.143 (BAF = 13.89)
log Kow used: 2.25 (estimated)
Volatilization from Water:
Henry LC: 0.00071 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.901 hours
Half-Life from Model Lake : 107.2 hours (4.465 days)
Removal In Wastewater Treatment:
Total removal: 25.21 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 2.03 percent
Total to Air: 23.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.47 1.08 1000
Water 34.2 360 1000
Soil 65.2 720 1000
Sediment 0.174 3.24e+003 0
Persistence Time: 213 hr