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: 53538-27-5
SMILES : CC1CC(SC(S1)C)C
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