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CAS Number: 86241-90-9


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)


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

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