This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 001191-08-8
SMILES : SCCCCS
CHEM : 1,4-Butanedithiol
MOL FOR: C4 H10 S2
MOL WT : 122.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 184.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -35.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.451 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 60.2 (Mean VP of Antoine & Grain methods)
MP (exp database): -53.9 deg C
BP (exp database): 195.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1319
log Kow used: 2.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 259.41 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 : 2.17E-004 atm-m3/mole (2.20E+001 Pa-m3/mole)
Group Method: 4.06E-005 atm-m3/mole (4.11E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.500E-005 atm-m3/mole (5.572E+000 Pa-m3/mole)
VP: 0.451 mm Hg (source: MPBPVP)
WS: 1.32E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.19 (KowWin est)
Log Kaw used: -2.052 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.242
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6893
Biowin2 (Non-Linear Model) : 0.7812
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9290 (weeks )
Biowin4 (Primary Survey Model) : 3.6714 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5461
Biowin6 (MITI Non-Linear Model): 0.6714
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9400
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 54.9 Pa (0.412 mm Hg)
Log Koa (Koawin est ): 4.242
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.46E-008
Octanol/air (Koa) model: 4.29E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.97E-006
Mackay model : 4.37E-006
Octanol/air (Koa) model: 3.43E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.7477 E-12 cm3/molecule-sec
Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.497 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.17E-006 (Junge-Pankow, Mackay avg)
3.43E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 131.5 L/kg (MCI method)
Log Koc: 2.119 (MCI method)
Koc : 79.49 L/kg (Kow method)
Log Koc: 1.900 (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 = 1.114 (BCF = 13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0797 days (HL = 0.08323 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.014 (BCF = 10.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.014 (BAF = 10.33)
log Kow used: 2.19 (estimated)
Volatilization from Water:
Henry LC: 4.06E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 17.07 hours
Half-Life from Model Lake : 278.9 hours (11.62 days)
Removal In Wastewater Treatment:
Total removal: 4.56 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.33 percent
Total to Air: 2.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.389 2.99 1000
Water 26.1 360 1000
Soil 73.3 720 1000
Sediment 0.184 3.24e+003 0
Persistence Time: 415 hr