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: 126876-27-5
SMILES : CCCSC(CC)SSCCC
CHEM :
MOL FOR: C9 H20 S3
MOL WT : 224.44
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 292.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00289 (Modified Grain method)
VP (Pa, 25 deg C) : 0.385 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.431
log Kow used: 4.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5866 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.08E-005 atm-m3/mole (7.18E+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: 3.511E-004 atm-m3/mole (3.557E+001 Pa-m3/mole)
VP: 0.00289 mm Hg (source: MPBPVP)
WS: 2.43 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.83 (KowWin est)
Log Kaw used: -2.538 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.368
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6407
Biowin2 (Non-Linear Model) : 0.4555
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7032 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5239 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2421
Biowin6 (MITI Non-Linear Model): 0.1361
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5615
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0213
BioHC Half-Life (days) : 10.5029
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.385 Pa (0.00289 mm Hg)
Log Koa (Koawin est ): 7.368
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.79E-006
Octanol/air (Koa) model: 5.73E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000281
Mackay model : 0.000622
Octanol/air (Koa) model: 0.000458
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 393.7463 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.559 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000452 (Junge-Pankow, Mackay avg)
0.000458 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4440 L/kg (MCI method)
Log Koc: 3.647 (MCI method)
Koc : 1.554E+004 L/kg (Kow method)
Log Koc: 4.192 (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 = 1.515 (BCF = 32.77 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0378 days (HL = 1.091 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.630 (BCF = 427)
Log BAF Arnot-Gobas method (upper trophic) = 2.632 (BAF = 428.9)
log Kow used: 4.83 (estimated)
Volatilization from Water:
Henry LC: 7.08E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.92 hours
Half-Life from Model Lake : 277.4 hours (11.56 days)
Removal In Wastewater Treatment:
Total removal: 72.03 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 70.51 percent
Total to Air: 0.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0375 0.652 1000
Water 13.8 900 1000
Soil 82.6 1.8e+003 1000
Sediment 3.52 8.1e+003 0
Persistence Time: 1.03e+003 hr