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: 2885-00-9
SMILES : SCCCCCCCCCCCCCCCCCC
CHEM : 1-Octadecanethiol
MOL FOR: C18 H38 S1
MOL WT : 286.56
------------------------------ 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) = 9.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 351.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.89E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00919 (Modified Grain method)
MP (exp database): 30 deg C
BP (exp database): 360 deg C
VP (exp database): 4.00E-07 mm Hg (5.33E-005 Pa) at 25 deg C
Subcooled liquid VP: 4.48E-007 mm Hg (25 deg C, exp database VP )
: 5.98E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002368
log Kow used: 9.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.3901e-005 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 : 3.23E-001 atm-m3/mole (3.27E+004 Pa-m3/mole)
Group Method: 7.39E-001 atm-m3/mole (7.48E+004 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: 1.097E-001 atm-m3/mole (1.112E+004 Pa-m3/mole)
VP: 6.89E-005 mm Hg (source: MPBPVP)
WS: 0.000237 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.12 (KowWin est)
Log Kaw used: 1.121 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.999
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7196
Biowin2 (Non-Linear Model) : 0.6864
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8642 (weeks )
Biowin4 (Primary Survey Model) : 3.7034 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7001
Biowin6 (MITI Non-Linear Model): 0.8283
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8806
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): 5.97E-005 Pa (4.48E-007 mm Hg)
Log Koa (Koawin est ): 7.999
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0502
Octanol/air (Koa) model: 2.45E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.645
Mackay model : 0.801
Octanol/air (Koa) model: 0.00196
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.9726 E-12 cm3/molecule-sec
Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.006 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.723 (Junge-Pankow, Mackay avg)
0.00196 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.217E+005 L/kg (MCI method)
Log Koc: 5.507 (MCI method)
Koc : 8.22E+007 L/kg (Kow method)
Log Koc: 7.915 (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 = 2.486 (BCF = 306.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2230 days (HL = 16.71 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.393 (BCF = 24.7)
Log BAF Arnot-Gobas method (upper trophic) = 3.899 (BAF = 7933)
log Kow used: 9.12 (estimated)
Volatilization from Water:
Henry LC: 0.739 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.729 hours
Half-Life from Model Lake : 160.8 hours (6.7 days)
Removal In Wastewater Treatment:
Total removal: 94.10 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.91 percent
Total to Air: 0.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.63 4.01 1000
Water 29.6 360 1000
Soil 65.6 720 1000
Sediment 4.18 3.24e+003 0
Persistence Time: 376 hr