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CAS Number: 74595-94-1

SMILES : CC(C)CC1SC(NC(CC(C)C)S1)CC(C)C

CHEM : 2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane

MOL FOR: C15 H31 N1 S2

MOL WT : 289.54

------------------------------ 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) = 5.64

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 348.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 117.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.79E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00239 (Modified Grain method)

Subcooled liquid VP: 0.000146 mm Hg (25 deg C, Mod-Grain method)

: 0.0195 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.184

log Kow used: 5.64 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.6756 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.12E-003 atm-m3/mole (4.18E+002 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: 3.122E-006 atm-m3/mole (3.164E-001 Pa-m3/mole)

VP: 1.79E-005 mm Hg (source: MPBPVP)

WS: 2.18 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 5.64 (KowWin est)

Log Kaw used: -0.774 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.414

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7635

Biowin2 (Non-Linear Model) : 0.5018

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5838 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4733 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0799

Biowin6 (MITI Non-Linear Model): 0.0045

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2347

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): 0.0195 Pa (0.000146 mm Hg)

Log Koa (Koawin est ): 6.414

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000154

Octanol/air (Koa) model: 6.37E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00554

Mackay model : 0.0122

Octanol/air (Koa) model: 5.09E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 570.1677 E-12 cm3/molecule-sec

Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.507 Min

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00886 (Junge-Pankow, Mackay avg)

5.09E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.42E+004 L/kg (MCI method)

Log Koc: 4.534 (MCI method)

Koc : 1.003E+004 L/kg (Kow method)

Log Koc: 4.001 (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 = 3.390 (BCF = 2454 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8686 days (HL = 7.39 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.395 (BCF = 2484)

Log BAF Arnot-Gobas method (upper trophic) = 3.695 (BAF = 4949)

log Kow used: 5.64 (estimated)

Volatilization from Water:

Henry LC: 0.00412 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.978 hours

Half-Life from Model Lake : 164.3 hours (6.844 days)

Removal In Wastewater Treatment:

Total removal: 91.23 percent

Total biodegradation: 0.67 percent

Total sludge adsorption: 84.51 percent

Total to Air: 6.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0322 0.45 1000

Water 7.6 900 1000

Soil 78 1.8e+003 1000

Sediment 14.4 8.1e+003 0

Persistence Time: 1.05e+003 hr

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