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CAS Number:
SMILES : SC(S)CC
CHEM : propane-1,1-dithiol
MOL FOR: C3 H8 S2
MOL WT : 108.22
------------------------------ 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) = 1.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 150.01 (Adapted Stein & Brown method)
Melting Pt (deg C): -58.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.01 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 534 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4484
log Kow used: 1.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1325.3 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 : 1.63E-004 atm-m3/mole (1.66E+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: 1.273E-004 atm-m3/mole (1.290E+001 Pa-m3/mole)
VP: 4.01 mm Hg (source: MPBPVP)
WS: 4.48E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (KowWin est)
Log Kaw used: -2.176 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.806
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6960
Biowin2 (Non-Linear Model) : 0.8134
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9600 (weeks )
Biowin4 (Primary Survey Model) : 3.6916 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3893
Biowin6 (MITI Non-Linear Model): 0.4380
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6167
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): 489 Pa (3.67 mm Hg)
Log Koa (Koawin est ): 3.806
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.13E-009
Octanol/air (Koa) model: 1.57E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.21E-007
Mackay model : 4.9E-007
Octanol/air (Koa) model: 1.26E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 211.4925 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.607 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.56E-007 (Junge-Pankow, Mackay avg)
1.26E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 60.7 L/kg (MCI method)
Log Koc: 1.783 (MCI method)
Koc : 25.96 L/kg (Kow method)
Log Koc: 1.414 (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 = 0.742 (BCF = 5.515 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2360 days (HL = 0.05808 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.570 (BCF = 3.712)
Log BAF Arnot-Gobas method (upper trophic) = 0.570 (BAF = 3.712)
log Kow used: 1.63 (estimated)
Volatilization from Water:
Henry LC: 0.000163 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.798 hours
Half-Life from Model Lake : 139.6 hours (5.816 days)
Removal In Wastewater Treatment:
Total removal: 9.32 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 7.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.282 1.21 1000
Water 29.5 360 1000
Soil 70.1 720 1000
Sediment 0.127 3.24e+003 0
Persistence Time: 315 hr