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CAS Number: 137-26-8
SMILES : N(C(=S)SSC(N(C)C)=S)(C)C
CHEM : Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetramethyl-
MOL FOR: C6 H12 N2 S4
MOL WT : 240.42
------------------------------ 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) = 1.70
Log Kow (Exper. database match) = 1.73
Exper. Ref: TOMLIN,C (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 339.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 107.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.09E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00145 (Modified Grain method)
MP (exp database): 155.6 deg C
BP (exp database): 129 @ 20 mm Hg deg C
VP (exp database): 1.73E-05 mm Hg (2.31E-003 Pa) at 25 deg C
Subcooled liquid VP: 0.000339 mm Hg (25 deg C, exp database VP )
: 0.0451 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9064
log Kow used: 1.73 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 30 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiocarbamate, Di(Substit)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.68E-005 atm-m3/mole (2.71E+000 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.82E-07 atm-m3/mole (1.84E-002 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: 3.804E-010 atm-m3/mole (3.855E-005 Pa-m3/mole)
VP: 1.09E-005 mm Hg (source: MPBPVP)
WS: 9.06E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.73 (exp database)
Log Kaw used: -5.128 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.858
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6331
Biowin2 (Non-Linear Model) : 0.4001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6679 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5009 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0015
Biowin6 (MITI Non-Linear Model): 0.0129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5178
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): 0.0452 Pa (0.000339 mm Hg)
Log Koa (Koawin est ): 6.858
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.64E-005
Octanol/air (Koa) model: 1.77E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00239
Mackay model : 0.00528
Octanol/air (Koa) model: 0.000142
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 362.0592 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.270 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00384 (Junge-Pankow, Mackay avg)
0.000142 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 611.4 L/kg (MCI method)
Log Koc: 2.786 (MCI method)
Koc : 1175 L/kg (Kow method)
Log Koc: 3.070 (Kow method)
Experimental Log Koc: 2.83 (database)
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 = 0.808 (BCF = 6.434 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6415 days (HL = 0.2283 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.654 (BCF = 4.513)
Log BAF Arnot-Gobas method (upper trophic) = 0.654 (BAF = 4.513)
log Kow used: 1.73 (expkow database)
Volatilization from Water:
Henry LC: 1.82E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4990 hours (207.9 days)
Half-Life from Model Lake : 5.456E+004 hours (2273 days)
Removal In Wastewater Treatment:
Total removal: 2.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0323 0.709 1000
Water 18.9 900 1000
Soil 80.4 1.8e+003 1000
Sediment 0.637 8.1e+003 0
Persistence Time: 1.04e+003 hr