This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 54717-17-8
SMILES : CCC1NC(SC(S1)CC)CC
CHEM : 2,4,6-triethyl-1,3,5-dithiazinane
MOL FOR: C9 H19 N1 S2
MOL WT : 205.38
------------------------------ 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) = 2.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 292.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000734 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0978 (Modified Grain method)
Subcooled liquid VP: 0.0029 mm Hg (25 deg C, Mod-Grain method)
: 0.386 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1352
log Kow used: 2.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2180.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.53E-004 atm-m3/mole (7.63E+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: 1.467E-007 atm-m3/mole (1.487E-002 Pa-m3/mole)
VP: 0.000734 mm Hg (source: MPBPVP)
WS: 1.35E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.92 (KowWin est)
Log Kaw used: -1.512 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.432
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8036
Biowin2 (Non-Linear Model) : 0.7689
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7698 (weeks )
Biowin4 (Primary Survey Model) : 3.5947 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3212
Biowin6 (MITI Non-Linear Model): 0.0613
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9710
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): 0.387 Pa (0.0029 mm Hg)
Log Koa (Koawin est ): 4.432
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.76E-006
Octanol/air (Koa) model: 6.64E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00028
Mackay model : 0.00062
Octanol/air (Koa) model: 5.31E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 561.7147 E-12 cm3/molecule-sec
Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.710 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00045 (Junge-Pankow, Mackay avg)
5.31E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1569 L/kg (MCI method)
Log Koc: 3.196 (MCI method)
Koc : 313.8 L/kg (Kow method)
Log Koc: 2.497 (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 = 1.591 (BCF = 39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0850 days (HL = 1.216 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.874 (BCF = 74.83)
Log BAF Arnot-Gobas method (upper trophic) = 1.874 (BAF = 74.83)
log Kow used: 2.92 (estimated)
Volatilization from Water:
Henry LC: 0.000753 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.577 hours
Half-Life from Model Lake : 148.3 hours (6.178 days)
Removal In Wastewater Treatment:
Total removal: 27.78 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 4.26 percent
Total to Air: 23.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0822 0.457 1000
Water 17.8 360 1000
Soil 81.2 720 1000
Sediment 0.937 3.24e+003 0
Persistence Time: 391 hr