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CAS Number: 290-79-9
SMILES : C1=CSC=CS1
CHEM : 1,4-dithiine
MOL FOR: C4 H4 S2
MOL WT : 116.20
------------------------------ 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) = 1.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 175.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 160 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4788
log Kow used: 1.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7888.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.46E-004 atm-m3/mole (2.49E+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: 3.832E-005 atm-m3/mole (3.883E+000 Pa-m3/mole)
VP: 1.2 mm Hg (source: MPBPVP)
WS: 4.79E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.56 (KowWin est)
Log Kaw used: -1.998 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.558
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6922
Biowin2 (Non-Linear Model) : 0.7956
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9424 (weeks )
Biowin4 (Primary Survey Model) : 3.6801 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3912
Biowin6 (MITI Non-Linear Model): 0.3286
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5420
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9832
BioHC Half-Life (days) : 9.6207
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 145 Pa (1.09 mm Hg)
Log Koa (Koawin est ): 3.558
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-008
Octanol/air (Koa) model: 8.87E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.46E-007
Mackay model : 1.65E-006
Octanol/air (Koa) model: 7.1E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.2000 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.105 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec
Half-Life = 3.274 Days (at 7E11 mol/cm3)
Half-Life = 78.583 Hrs
Fraction sorbed to airborne particulates (phi):
1.2E-006 (Junge-Pankow, Mackay avg)
7.1E-008 (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 : 22.57 L/kg (Kow method)
Log Koc: 1.354 (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 = 0.699 (BCF = 4.995 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9591 days (HL = 0.1099 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.589 (BCF = 3.879)
Log BAF Arnot-Gobas method (upper trophic) = 0.589 (BAF = 3.879)
log Kow used: 1.56 (estimated)
Volatilization from Water:
Henry LC: 0.000246 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.666 hours
Half-Life from Model Lake : 130.4 hours (5.432 days)
Removal In Wastewater Treatment:
Total removal: 12.24 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.73 percent
Total to Air: 10.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.448 2.15 1000
Water 24.6 360 1000
Soil 74.8 720 1000
Sediment 0.186 3.24e+003 0
Persistence Time: 341 hr