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: 63458-81-1
SMILES : CCCCC(C(CCC)S)O
CHEM :
MOL FOR: C9 H20 O1 S1
MOL WT : 176.32
------------------------------ 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) = 3.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 255.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00233 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.311 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 130.9
log Kow used: 3.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 211.29 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.22E-007 atm-m3/mole (9.34E-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: 4.130E-006 atm-m3/mole (4.184E-001 Pa-m3/mole)
VP: 0.00233 mm Hg (source: MPBPVP)
WS: 131 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (KowWin est)
Log Kaw used: -4.424 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.514
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9308
Biowin2 (Non-Linear Model) : 0.9697
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2678 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9919 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4953
Biowin6 (MITI Non-Linear Model): 0.6050
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2902
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): 0.307 Pa (0.0023 mm Hg)
Log Koa (Koawin est ): 7.514
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E-006
Octanol/air (Koa) model: 8.02E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000353
Mackay model : 0.000782
Octanol/air (Koa) model: 0.000641
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.6771 E-12 cm3/molecule-sec
Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.766 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000568 (Junge-Pankow, Mackay avg)
0.000641 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 100.6 L/kg (MCI method)
Log Koc: 2.002 (MCI method)
Koc : 167 L/kg (Kow method)
Log Koc: 2.223 (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 = 1.708 (BCF = 51.04 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8373 days (HL = 0.1454 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.613 (BCF = 40.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.613 (BAF = 40.99)
log Kow used: 3.09 (estimated)
Volatilization from Water:
Henry LC: 9.22E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 844.6 hours (35.19 days)
Half-Life from Model Lake : 9325 hours (388.5 days)
Removal In Wastewater Treatment:
Total removal: 6.58 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.40 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.59 3.53 1000
Water 29.7 208 1000
Soil 69.6 416 1000
Sediment 0.15 1.87e+003 0
Persistence Time: 273 hr