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CAS Number: 37434-57-4
SMILES : N(C(SC(S1)C)C)(C1C)C
CHEM : 4H-1,3,5-Dithiazine, dihydro-2,4,5,6-tetramethyl-
MOL FOR: C7 H15 N1 S2
MOL WT : 177.32
------------------------------ 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) = 1.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 235.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0351 (Modified Grain method)
VP (Pa, 25 deg C) : 4.68 (Modified Grain method)
Subcooled liquid VP: 0.0571 mm Hg (25 deg C, Mod-Grain method)
: 7.61 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.235e+004
log Kow used: 1.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24725 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.07E-004 atm-m3/mole (7.16E+001 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: 3.664E-007 atm-m3/mole (3.713E-002 Pa-m3/mole)
VP: 0.0351 mm Hg (source: MPBPVP)
WS: 2.24E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.65 (KowWin est)
Log Kaw used: -1.539 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.189
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4579
Biowin2 (Non-Linear Model) : 0.1503
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5525 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3039 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1387
Biowin6 (MITI Non-Linear Model): 0.0231
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4387
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): 7.61 Pa (0.0571 mm Hg)
Log Koa (Koawin est ): 3.189
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.94E-007
Octanol/air (Koa) model: 3.79E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.42E-005
Mackay model : 3.15E-005
Octanol/air (Koa) model: 3.03E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 470.6515 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.363 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.29E-005 (Junge-Pankow, Mackay avg)
3.03E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 231.4 L/kg (MCI method)
Log Koc: 2.364 (MCI method)
Koc : 59.21 L/kg (Kow method)
Log Koc: 1.772 (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 = 0.758 (BCF = 5.733 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2481 days (HL = 0.05648 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.583 (BCF = 3.83)
Log BAF Arnot-Gobas method (upper trophic) = 0.583 (BAF = 3.83)
log Kow used: 1.65 (estimated)
Volatilization from Water:
Henry LC: 0.000707 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.462 hours
Half-Life from Model Lake : 138.5 hours (5.771 days)
Removal In Wastewater Treatment:
Total removal: 24.80 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.56 percent
Total to Air: 23.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.118 0.546 1000
Water 21 900 1000
Soil 78.6 1.8e+003 1000
Sediment 0.281 8.1e+003 0
Persistence Time: 457 hr