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 Number: 3483-12-3
SMILES : OC(C(O)CS)CS
CHEM : 2,3-Butanediol, 1,4-dimercapto-, (R*,R*)-
MOL FOR: C4 H10 O2 S2
MOL WT : 154.24
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -0.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 286.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.17E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00689 (Modified Grain method)
MP (exp database): 83 deg C
BP (exp database): 127.5 @ 2 mm Hg deg C
Subcooled liquid VP: 0.000185 mm Hg (25 deg C, Mod-Grain method)
: 0.0247 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.856e+005
log Kow used: -0.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.4255e+005 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 : 2.90E-010 atm-m3/mole (2.94E-005 Pa-m3/mole)
Group Method: 1.47E-014 atm-m3/mole (1.49E-009 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: 5.653E-011 atm-m3/mole (5.728E-006 Pa-m3/mole)
VP: 5.17E-005 mm Hg (source: MPBPVP)
WS: 1.86E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.48 (KowWin est)
Log Kaw used: -7.926 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.446
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9916
Biowin2 (Non-Linear Model) : 0.9550
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1783 (weeks )
Biowin4 (Primary Survey Model) : 3.8841 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5730
Biowin6 (MITI Non-Linear Model): 0.6771
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8219
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): 0.0247 Pa (0.000185 mm Hg)
Log Koa (Koawin est ): 7.446
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000122
Octanol/air (Koa) model: 6.85E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00437
Mackay model : 0.00964
Octanol/air (Koa) model: 0.000548
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.7468 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.237 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.007 (Junge-Pankow, Mackay avg)
0.000548 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.6866 L/kg (Kow method)
Log Koc: -0.163 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5364 days (HL = 0.002908 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8995)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8995)
log Kow used: -0.48 (estimated)
Volatilization from Water:
Henry LC: 2.9E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.507E+006 hours (1.045E+005 days)
Half-Life from Model Lake : 2.735E+007 hours (1.14E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00668 2.47 1000
Water 37.9 360 1000
Soil 62 720 1000
Sediment 0.071 3.24e+003 0
Persistence Time: 580 hr