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: 72437-45-7
SMILES : S(SSC(C)C)CC
CHEM :
MOL FOR: C5 H12 S3
MOL WT : 168.33
------------------------------ 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) = 3.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 224.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.102 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 13.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 100.3
log Kow used: 3.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 167.34 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.38E-003 atm-m3/mole (4.44E+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: 2.252E-004 atm-m3/mole (2.282E+001 Pa-m3/mole)
VP: 0.102 mm Hg (source: MPBPVP)
WS: 100 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.27 (KowWin est)
Log Kaw used: -0.747 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.017
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6674
Biowin2 (Non-Linear Model) : 0.6499
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8272 (weeks )
Biowin4 (Primary Survey Model) : 3.6049 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2113
Biowin6 (MITI Non-Linear Model): 0.1250
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4575
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7557
BioHC Half-Life (days) : 5.6977
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 12.8 Pa (0.0957 mm Hg)
Log Koa (Koawin est ): 4.017
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.35E-007
Octanol/air (Koa) model: 2.55E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.49E-006
Mackay model : 1.88E-005
Octanol/air (Koa) model: 2.04E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 472.9190 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.284 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.37E-005 (Junge-Pankow, Mackay avg)
2.04E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 367.4 L/kg (MCI method)
Log Koc: 2.565 (MCI method)
Koc : 688.1 L/kg (Kow method)
Log Koc: 2.838 (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 = 0.486 (BCF = 3.063 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3945 days (HL = 0.4032 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.958 (BCF = 90.79)
Log BAF Arnot-Gobas method (upper trophic) = 1.958 (BAF = 90.79)
log Kow used: 3.27 (estimated)
Volatilization from Water:
Henry LC: 0.00438 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.497 hours
Half-Life from Model Lake : 125.1 hours (5.213 days)
Removal In Wastewater Treatment:
Total removal: 65.31 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 5.95 percent
Total to Air: 59.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.307 0.543 1000
Water 35.7 360 1000
Soil 63.5 720 1000
Sediment 0.546 3.24e+003 0
Persistence Time: 178 hr