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CAS Number: 533-74-4
SMILES : N(CSC(N1C)=S)(C1)C
CHEM : 2H-1,3,5-Thiadiazine-2-thione, tetrahydro-3,5-dimethyl-
MOL FOR: C5 H10 N2 S2
MOL WT : 162.27
------------------------------ 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) = 0.94
Log Kow (Exper. database match) = 0.63
Exper. Ref: TOMLIN,C (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 294.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000415 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0553 (Modified Grain method)
MP (exp database): 106 deg C
VP (exp database): 2.80E-06 mm Hg (3.73E-004 Pa) at 20 deg C
Subcooled liquid VP: 1.77E-005 mm Hg (20 deg C, exp database VP )
: 0.00236 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.936e+004
log Kow used: 0.63 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3000 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Thiocarbamate, Di(Substit)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.84E-003 atm-m3/mole (2.88E+002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.98E-10 atm-m3/mole (5.05E-005 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: 4.577E-009 atm-m3/mole (4.638E-004 Pa-m3/mole)
VP: 0.000415 mm Hg (source: MPBPVP)
WS: 1.94E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.63 (exp database)
Log Kaw used: -7.691 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.321
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5446
Biowin2 (Non-Linear Model) : 0.3754
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5391 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5193 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1414
Biowin6 (MITI Non-Linear Model): 0.1123
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6379
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): 0.00236 Pa (1.77E-005 mm Hg)
Log Koa (Koawin est ): 8.321
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00127
Octanol/air (Koa) model: 5.14E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0439
Mackay model : 0.0923
Octanol/air (Koa) model: 0.0041
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 284.7636 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.044 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0681 (Junge-Pankow, Mackay avg)
0.0041 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 83.67 L/kg (MCI method)
Log Koc: 1.923 (MCI method)
Koc : 275.4 L/kg (Kow method)
Log Koc: 2.440 (Kow method)
Experimental Log Koc: 1 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6364 days (HL = 0.00231 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.012 (BCF = 0.9731)
Log BAF Arnot-Gobas method (upper trophic) = -0.012 (BAF = 0.9731)
log Kow used: 0.63 (expkow database)
Volatilization from Water:
Henry LC: 4.98E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.498E+006 hours (6.24E+004 days)
Half-Life from Model Lake : 1.634E+007 hours (6.807E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.00396 0.901 1000
Water 18.8 900 1000
Soil 81.1 1.8e+003 1000
Sediment 0.111 8.1e+003 0
Persistence Time: 1.48e+003 hr