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 Num: 000111-31-9
SMILES : SCCCCCC
CHEM : 1-Hexanethiol
MOL FOR: C6 H14 S1
MOL WT : 118.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 153.02 (Adapted Stein & Brown method)
Melting Pt (deg C): -51.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.83 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 510 (Mean VP of Antoine & Grain methods)
MP (exp database): -81 deg C
BP (exp database): 151 deg C
VP (exp database): 4.20E+00 mm Hg (5.60E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 177.1
log Kow used: 3.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 84.805 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-002 atm-m3/mole (1.09E+003 Pa-m3/mole)
Group Method: 1.17E-002 atm-m3/mole (1.19E+003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.365E-003 atm-m3/mole (3.409E+002 Pa-m3/mole)
VP: 3.83 mm Hg (source: MPBPVP)
WS: 177 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.23 (KowWin est)
Log Kaw used: -0.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.585
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7997
Biowin2 (Non-Linear Model) : 0.9598
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2362 (weeks )
Biowin4 (Primary Survey Model) : 3.9462 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6079
Biowin6 (MITI Non-Linear Model): 0.7823
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5687
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 560 Pa (4.2 mm Hg)
Log Koa (Koawin est ): 3.585
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.36E-009
Octanol/air (Koa) model: 9.44E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.93E-007
Mackay model : 4.29E-007
Octanol/air (Koa) model: 7.55E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.0160 E-12 cm3/molecule-sec
Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.730 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.11E-007 (Junge-Pankow, Mackay avg)
7.55E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 239.7 L/kg (MCI method)
Log Koc: 2.380 (MCI method)
Koc : 635.2 L/kg (Kow method)
Log Koc: 2.803 (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 = 1.799 (BCF = 62.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4469 days (HL = 0.3574 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.910 (BCF = 81.28)
Log BAF Arnot-Gobas method (upper trophic) = 1.910 (BAF = 81.28)
log Kow used: 3.23 (estimated)
Volatilization from Water:
Henry LC: 0.0117 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.164 hours
Half-Life from Model Lake : 103.9 hours (4.328 days)
Removal In Wastewater Treatment:
Total removal: 82.67 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 4.76 percent
Total to Air: 77.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.34 5.46 1000
Water 58.4 360 1000
Soil 35.6 720 1000
Sediment 0.639 3.24e+003 0
Persistence Time: 107 hr