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: 69098-44-8
SMILES : CCC1SC(SS1)C
CHEM :
MOL FOR: C5 H10 S3
MOL WT : 166.32
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 2.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 231.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0468 (Modified Grain method)
VP (Pa, 25 deg C) : 6.24 (Modified Grain method)
Subcooled liquid VP: 0.0696 mm Hg (25 deg C, Mod-Grain method)
: 9.28 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 327.4
log Kow used: 2.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 102.59 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E-005 atm-m3/mole (1.02E+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: 3.128E-005 atm-m3/mole (3.170E+000 Pa-m3/mole)
VP: 0.0468 mm Hg (source: MPBPVP)
WS: 327 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.68 (KowWin est)
Log Kaw used: -3.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.064
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6684
Biowin2 (Non-Linear Model) : 0.6563
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8316 (weeks )
Biowin4 (Primary Survey Model) : 3.6078 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2925
Biowin6 (MITI Non-Linear Model): 0.1124
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7818
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1968
BioHC Half-Life (days) : 15.7337
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.28 Pa (0.0696 mm Hg)
Log Koa (Koawin est ): 6.064
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.23E-007
Octanol/air (Koa) model: 2.84E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.17E-005
Mackay model : 2.59E-005
Octanol/air (Koa) model: 2.28E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 396.6353 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.416 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.88E-005 (Junge-Pankow, Mackay avg)
2.28E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 392.8 L/kg (MCI method)
Log Koc: 2.594 (MCI method)
Koc : 211.6 L/kg (Kow method)
Log Koc: 2.326 (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 v3.01):
Log BCF from regression-based method = 1.437 (BCF = 27.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5994 days (HL = 0.2515 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.525 (BCF = 33.51)
Log BAF Arnot-Gobas method (upper trophic) = 1.525 (BAF = 33.51)
log Kow used: 2.68 (estimated)
Volatilization from Water:
Henry LC: 1.01E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 76.08 hours (3.17 days)
Half-Life from Model Lake : 938 hours (39.09 days)
Removal In Wastewater Treatment:
Total removal: 4.26 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.60 percent
Total to Air: 0.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0715 0.647 1000
Water 25.1 360 1000
Soil 74.4 720 1000
Sediment 0.406 3.24e+003 0
Persistence Time: 449 hr