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CAS Number: 35379-09-0
SMILES : Cc1ccccc1SSC
CHEM :
MOL FOR: C8 H10 S2
MOL WT : 170.29
------------------------------ 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) = 3.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 260.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0152 (Modified Grain method)
VP (Pa, 25 deg C) : 2.02 (Modified Grain method)
Subcooled liquid VP: 0.0156 mm Hg (25 deg C, Mod-Grain method)
: 2.08 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 48
log Kow used: 3.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.559 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.68E-004 atm-m3/mole (2.71E+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: 7.095E-005 atm-m3/mole (7.189E+000 Pa-m3/mole)
VP: 0.0152 mm Hg (source: MPBPVP)
WS: 48 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.64 (KowWin est)
Log Kaw used: -1.960 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.600
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7211
Biowin2 (Non-Linear Model) : 0.7627
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7480 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5335 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2803
Biowin6 (MITI Non-Linear Model): 0.1703
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0030
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6466
BioHC Half-Life (days) : 4.4317
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.08 Pa (0.0156 mm Hg)
Log Koa (Koawin est ): 5.600
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.44E-006
Octanol/air (Koa) model: 9.77E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.21E-005
Mackay model : 0.000115
Octanol/air (Koa) model: 7.82E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 241.6067 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.531 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.37E-005 (Junge-Pankow, Mackay avg)
7.82E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1331 L/kg (MCI method)
Log Koc: 3.124 (MCI method)
Koc : 1441 L/kg (Kow method)
Log Koc: 3.159 (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 v3.01):
Log BCF from regression-based method = 0.726 (BCF = 5.327 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1179 days (HL = 1.312 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.398 (BCF = 250.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.398 (BAF = 250.3)
log Kow used: 3.64 (estimated)
Volatilization from Water:
Henry LC: 0.000268 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.182 hours
Half-Life from Model Lake : 155 hours (6.46 days)
Removal In Wastewater Treatment:
Total removal: 25.23 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.61 percent
Total to Air: 9.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0849 1.06 1000
Water 12.3 900 1000
Soil 86.7 1.8e+003 1000
Sediment 0.914 8.1e+003 0
Persistence Time: 898 hr