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CAS Number: 291-22-5
SMILES : C1SSCSS1
CHEM : 1,2,4,5-tetrathiane
MOL FOR: C2 H4 S4
MOL WT : 156.29
------------------------------ 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) = 2.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 238.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0223 (Modified Grain method)
VP (Pa, 25 deg C) : 2.98 (Modified Grain method)
Subcooled liquid VP: 0.0468 mm Hg (25 deg C, Mod-Grain method)
: 6.24 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 756.6
log Kow used: 2.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 342.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.64E-006 atm-m3/mole (6.72E-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: 6.061E-006 atm-m3/mole (6.141E-001 Pa-m3/mole)
VP: 0.0223 mm Hg (source: MPBPVP)
WS: 757 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.31 (KowWin est)
Log Kaw used: -3.566 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.876
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6731
Biowin2 (Non-Linear Model) : 0.6877
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8538 (weeks )
Biowin4 (Primary Survey Model) : 3.6222 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2866
Biowin6 (MITI Non-Linear Model): 0.1804
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5961
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.7073
BioHC Half-Life (days) : 50.9680
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.24 Pa (0.0468 mm Hg)
Log Koa (Koawin est ): 5.876
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.81E-007
Octanol/air (Koa) model: 1.85E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.74E-005
Mackay model : 3.85E-005
Octanol/air (Koa) model: 1.48E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 563.6491 E-12 cm3/molecule-sec
Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.663 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.79E-005 (Junge-Pankow, Mackay avg)
1.48E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 145.8 L/kg (MCI method)
Log Koc: 2.164 (MCI method)
Koc : 101 L/kg (Kow method)
Log Koc: 2.004 (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 = 1.192 (BCF = 15.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0352 days (HL = 0.09221 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.110 (BCF = 12.87)
Log BAF Arnot-Gobas method (upper trophic) = 1.110 (BAF = 12.87)
log Kow used: 2.31 (estimated)
Volatilization from Water:
Henry LC: 6.64E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 111.5 hours (4.646 days)
Half-Life from Model Lake : 1321 hours (55.05 days)
Removal In Wastewater Treatment:
Total removal: 3.02 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.55 percent
Total to Air: 0.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0518 0.456 1000
Water 27.1 360 1000
Soil 72.7 720 1000
Sediment 0.205 3.24e+003 0
Persistence Time: 438 hr