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CAS Number: 97-74-5
SMILES : N(C(=S)SC(N(C)C)=S)(C)C
CHEM : Thiodicarbonic diamide ([(H2N)C(S)]2S), tetramethyl-
MOL FOR: C6 H12 N2 S3
MOL WT : 208.36
------------------------------ 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) = 0.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 301.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00027 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0359 (Modified Grain method)
MP (exp database): 109.5 deg C
Subcooled liquid VP: 0.00182 mm Hg (25 deg C, Mod-Grain method)
: 0.243 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.252e+004
log Kow used: 0.75 (estimated)
no-melting pt equation used
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 : 1.74E-005 atm-m3/mole (1.76E+000 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: 8.001E-010 atm-m3/mole (8.107E-005 Pa-m3/mole)
VP: 0.00027 mm Hg (source: MPBPVP)
WS: 9.25E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.75 (KowWin est)
Log Kaw used: -3.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.898
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8074
Biowin2 (Non-Linear Model) : 0.8878
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6453 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9344 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0070
Biowin6 (MITI Non-Linear Model): 0.0708
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): 0.243 Pa (0.00182 mm Hg)
Log Koa (Koawin est ): 3.898
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E-005
Octanol/air (Koa) model: 1.94E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000446
Mackay model : 0.000988
Octanol/air (Koa) model: 1.55E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 138.7592 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.925 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000717 (Junge-Pankow, Mackay avg)
1.55E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 335.5 L/kg (MCI method)
Log Koc: 2.526 (MCI method)
Koc : 337.3 L/kg (Kow method)
Log Koc: 2.528 (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) = -2.4139 days (HL = 0.003856 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.001 (BCF = 0.9972)
Log BAF Arnot-Gobas method (upper trophic) = -0.001 (BAF = 0.9972)
log Kow used: 0.75 (estimated)
Volatilization from Water:
Henry LC: 1.74E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 50.04 hours (2.085 days)
Half-Life from Model Lake : 667 hours (27.79 days)
Removal In Wastewater Treatment:
Total removal: 2.81 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.101 1.85 1000
Water 19.1 900 1000
Soil 80.5 1.8e+003 1000
Sediment 0.359 8.1e+003 0
Persistence Time: 965 hr