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CAS Number: 97-77-8
SMILES : N(C(=S)SSC(N(CC)CC)=S)(CC)CC
CHEM : Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetraethyl-
MOL FOR: C10 H20 N2 S4
MOL WT : 296.52
------------------------------ 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) = 3.67
Log Kow (Exper. database match) = 3.88
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 386.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 138.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.61E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000881 (Modified Grain method)
MP (exp database): 71.5 deg C
BP (exp database): 117 @ 17 mm Hg deg C
Subcooled liquid VP: 1.81E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00242 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 63.66
log Kow used: 3.88 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.09 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2405e+005 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 : 8.32E-005 atm-m3/mole (8.43E+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: 4.051E-008 atm-m3/mole (4.105E-003 Pa-m3/mole)
VP: 6.61E-006 mm Hg (source: MPBPVP)
WS: 63.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.88 (exp database)
Log Kaw used: -2.468 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.348
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6064
Biowin2 (Non-Linear Model) : 0.2311
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5439 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4199 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0293
Biowin6 (MITI Non-Linear Model): 0.0142
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6218
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): 0.00241 Pa (1.81E-005 mm Hg)
Log Koa (Koawin est ): 6.348
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00124
Octanol/air (Koa) model: 5.47E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.043
Mackay model : 0.0905
Octanol/air (Koa) model: 4.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 392.4139 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.625 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0667 (Junge-Pankow, Mackay avg)
4.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8094 L/kg (MCI method)
Log Koc: 3.908 (MCI method)
Koc : 1.817E+004 L/kg (Kow method)
Log Koc: 4.259 (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 = 2.227 (BCF = 168.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0278 days (HL = 0.938 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.422 (BCF = 264.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.423 (BAF = 264.6)
log Kow used: 3.88 (expkow database)
Volatilization from Water:
Henry LC: 8.32E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.87 hours
Half-Life from Model Lake : 295.7 hours (12.32 days)
Removal In Wastewater Treatment:
Total removal: 27.60 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 24.21 percent
Total to Air: 3.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0371 0.654 1000
Water 12.9 900 1000
Soil 81 1.8e+003 1000
Sediment 6.06 8.1e+003 0
Persistence Time: 1.06e+003 hr