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CAS Number: 86241-90-9
SMILES : CC1NC(SC(S1)C)C
CHEM : 2,4,6-trimethyl-1,3,5-dithiazinane
MOL FOR: C6 H13 N1 S2
MOL WT : 163.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 243.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0244 (Modified Grain method)
VP (Pa, 25 deg C) : 3.25 (Modified Grain method)
MP (exp database): 46 deg C
Subcooled liquid VP: 0.0379 mm Hg (25 deg C, Mod-Grain method)
: 5.06 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.944e+004
log Kow used: 1.44 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 7000 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 70795 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.22E-004 atm-m3/mole (3.26E+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: 1.329E-007 atm-m3/mole (1.347E-002 Pa-m3/mole)
VP: 0.0244 mm Hg (source: MPBPVP)
WS: 3.94E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.44 (KowWin est)
Log Kaw used: -1.881 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.321
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8236
Biowin2 (Non-Linear Model) : 0.8581
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8627 (weeks )
Biowin4 (Primary Survey Model) : 3.6554 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2982
Biowin6 (MITI Non-Linear Model): 0.0572
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8930
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): 5.05 Pa (0.0379 mm Hg)
Log Koa (Koawin est ): 3.321
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.94E-007
Octanol/air (Koa) model: 5.14E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.14E-005
Mackay model : 4.75E-005
Octanol/air (Koa) model: 4.11E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 466.3866 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.512 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.45E-005 (Junge-Pankow, Mackay avg)
4.11E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 226 L/kg (MCI method)
Log Koc: 2.354 (MCI method)
Koc : 47.65 L/kg (Kow method)
Log Koc: 1.678 (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 v3.00):
Log BCF from regression-based method = 0.619 (BCF = 4.159 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3325 days (HL = 0.4651 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.564 (BCF = 3.668)
Log BAF Arnot-Gobas method (upper trophic) = 0.564 (BAF = 3.668)
log Kow used: 1.44 (estimated)
Volatilization from Water:
Henry LC: 0.000322 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.628 hours
Half-Life from Model Lake : 146.7 hours (6.114 days)
Removal In Wastewater Treatment:
Total removal: 14.65 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.66 percent
Total to Air: 12.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.115 0.55 1000
Water 22.8 360 1000
Soil 76.9 720 1000
Sediment 0.238 3.24e+003 0
Persistence Time: 349 hr