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:
SMILES : CC1CCSC(S1)C
CHEM : 2,4-dimethyl-1,3-dithiane
MOL FOR: C6 H12 S2
MOL WT : 148.28
------------------------------ 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) = 3.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 199.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.376 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 50.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 206.5
log Kow used: 3.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 725.32 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.65E-006 atm-m3/mole (8.76E-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: 3.553E-004 atm-m3/mole (3.600E+001 Pa-m3/mole)
VP: 0.376 mm Hg (source: MPBPVP)
WS: 207 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.01 (KowWin est)
Log Kaw used: -3.451 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.461
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6770
Biowin2 (Non-Linear Model) : 0.7116
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8715 (weeks )
Biowin4 (Primary Survey Model) : 3.6338 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3362
Biowin6 (MITI Non-Linear Model): 0.1821
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5158
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0480
BioHC Half-Life (days) : 11.1679
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 45.9 Pa (0.344 mm Hg)
Log Koa (Koawin est ): 6.461
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.54E-008
Octanol/air (Koa) model: 7.1E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.36E-006
Mackay model : 5.23E-006
Octanol/air (Koa) model: 5.68E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 150.7504 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.851 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.8E-006 (Junge-Pankow, Mackay avg)
5.68E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 375.3 L/kg (MCI method)
Log Koc: 2.574 (MCI method)
Koc : 409.2 L/kg (Kow method)
Log Koc: 2.612 (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 = 1.655 (BCF = 45.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2835 days (HL = 0.5206 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.858 (BCF = 72.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.858 (BAF = 72.12)
log Kow used: 3.01 (estimated)
Volatilization from Water:
Henry LC: 8.65E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 83.66 hours (3.486 days)
Half-Life from Model Lake : 1015 hours (42.28 days)
Removal In Wastewater Treatment:
Total removal: 6.22 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.64 percent
Total to Air: 0.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.184 1.7 1000
Water 25.2 360 1000
Soil 74.2 720 1000
Sediment 0.393 3.24e+003 0
Persistence Time: 450 hr