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CAS Number: 69382-62-3
SMILES : CC(S)S
CHEM : ethane-1,1-dithiol
MOL FOR: C2 H6 S2
MOL WT : 94.19
------------------------------ 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) = 1.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 127.49 (Adapted Stein & Brown method)
Melting Pt (deg C): -71.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 11.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.49E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.297e+004
log Kow used: 1.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3972.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-004 atm-m3/mole (1.25E+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: 1.070E-004 atm-m3/mole (1.084E+001 Pa-m3/mole)
VP: 11.2 mm Hg (source: MPBPVP)
WS: 1.3E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.14 (KowWin est)
Log Kaw used: -2.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.439
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7027
Biowin2 (Non-Linear Model) : 0.8417
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9910 (weeks )
Biowin4 (Primary Survey Model) : 3.7118 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3817
Biowin6 (MITI Non-Linear Model): 0.4320
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5907
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.39E+003 Pa (10.4 mm Hg)
Log Koa (Koawin est ): 3.439
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.16E-009
Octanol/air (Koa) model: 6.75E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.81E-008
Mackay model : 1.73E-007
Octanol/air (Koa) model: 5.4E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 183.1969 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.701 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.26E-007 (Junge-Pankow, Mackay avg)
5.4E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.82 L/kg (MCI method)
Log Koc: 1.503 (MCI method)
Koc : 9.75 L/kg (Kow method)
Log Koc: 0.989 (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 = 0.418 (BCF = 2.615 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3751 days (HL = 0.04216 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.248 (BCF = 1.77)
Log BAF Arnot-Gobas method (upper trophic) = 0.248 (BAF = 1.77)
log Kow used: 1.14 (estimated)
Volatilization from Water:
Henry LC: 0.000123 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.61 hours
Half-Life from Model Lake : 142.6 hours (5.941 days)
Removal In Wastewater Treatment:
Total removal: 7.66 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.72 percent
Total to Air: 5.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.346 1.4 1000
Water 34 360 1000
Soil 65.6 720 1000
Sediment 0.107 3.24e+003 0
Persistence Time: 297 hr