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CAS Number: 53538-27-5


CHEM : 2,4,6-trimethyl-1,3-dithiane

MOL FOR: C7 H14 S2

MOL WT : 162.31

------------------------------ 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) = 3.43

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

Boiling Pt (deg C): 213.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 30.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.155 (Modified Grain method)

VP (Pa, 25 deg C) : 20.7 (Modified Grain method)

Subcooled liquid VP: 0.172 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 78.58

log Kow used: 3.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 240.34 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.15E-005 atm-m3/mole (1.16E+000 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: 4.213E-004 atm-m3/mole (4.268E+001 Pa-m3/mole)

VP: 0.155 mm Hg (source: MPBPVP)

WS: 78.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.43 (KowWin est)

Log Kaw used: -3.328 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.758

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6703

Biowin2 (Non-Linear Model) : 0.6691

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8405 (weeks )

Biowin4 (Primary Survey Model) : 3.6136 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2876

Biowin6 (MITI Non-Linear Model): 0.0950

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5957

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.8895

BioHC Half-Life (days) : 7.7542

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 22.9 Pa (0.172 mm Hg)

Log Koa (Koawin est ): 6.758

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

Mackay model : 1.31E-007

Octanol/air (Koa) model: 1.41E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.72E-006

Mackay model : 1.05E-005

Octanol/air (Koa) model: 0.000112

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 160.5692 E-12 cm3/molecule-sec

Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.799 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

7.59E-006 (Junge-Pankow, Mackay avg)

0.000112 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 602.1 L/kg (MCI method)

Log Koc: 2.780 (MCI method)

Koc : 947.3 L/kg (Kow method)

Log Koc: 2.976 (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 = 1.930 (BCF = 85.16 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0297 days (HL = 0.934 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.217 (BCF = 164.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.217 (BAF = 164.8)

log Kow used: 3.43 (estimated)

Volatilization from Water:

Henry LC: 1.15E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 66.16 hours (2.757 days)

Half-Life from Model Lake : 828.6 hours (34.52 days)

Removal In Wastewater Treatment:

Total removal: 12.07 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.33 percent

Total to Air: 0.57 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.173 1.6 1000

Water 24.6 360 1000

Soil 74.6 720 1000

Sediment 0.565 3.24e+003 0

Persistence Time: 453 hr

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