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: 122152-29-8
SMILES : O=C1C(SSC1C)C
CHEM : 3,5-dimethyl-1,2-dithiolane-4-one
MOL FOR: C5 H8 O1 S2
MOL WT : 148.24
------------------------------ 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) = 1.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 232.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0458 (Modified Grain method)
VP (Pa, 25 deg C) : 6.11 (Modified Grain method)
Subcooled liquid VP: 0.0656 mm Hg (25 deg C, Mod-Grain method)
: 8.74 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.004e+004
log Kow used: 1.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4509.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.78E-007 atm-m3/mole (4.84E-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: 8.898E-007 atm-m3/mole (9.016E-002 Pa-m3/mole)
VP: 0.0458 mm Hg (source: MPBPVP)
WS: 1E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.04 (KowWin est)
Log Kaw used: -4.709 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.749
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6838
Biowin2 (Non-Linear Model) : 0.6108
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8491 (weeks )
Biowin4 (Primary Survey Model) : 3.6116 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4146
Biowin6 (MITI Non-Linear Model): 0.2422
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3639
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): 8.75 Pa (0.0656 mm Hg)
Log Koa (Koawin est ): 5.749
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.43E-007
Octanol/air (Koa) model: 1.38E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.24E-005
Mackay model : 2.74E-005
Octanol/air (Koa) model: 1.1E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 240.5875 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.533 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.99E-005 (Junge-Pankow, Mackay avg)
1.1E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 25.56 L/kg (MCI method)
Log Koc: 1.408 (MCI method)
Koc : 49.65 L/kg (Kow method)
Log Koc: 1.696 (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 = 0.352 (BCF = 2.247 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2630 days (HL = 0.05458 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.222 (BCF = 1.666)
Log BAF Arnot-Gobas method (upper trophic) = 0.222 (BAF = 1.666)
log Kow used: 1.04 (estimated)
Volatilization from Water:
Henry LC: 4.78E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1493 hours (62.19 days)
Half-Life from Model Lake : 1.638E+004 hours (682.7 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.13 1.07 1000
Water 34.6 360 1000
Soil 65.2 720 1000
Sediment 0.1 3.24e+003 0
Persistence Time: 400 hr