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CAS Number: 2079-95-0
SMILES : SCCCCCCCCCCCCCC
CHEM : 1-Tetradecanethiol
MOL FOR: C14 H30 S1
MOL WT : 230.46
------------------------------ 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) = 7.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 299.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00199 (Modified Grain method)
VP (Pa, 25 deg C) : 0.266 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02322
log Kow used: 7.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0083578 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 : 1.04E-001 atm-m3/mole (1.05E+004 Pa-m3/mole)
Group Method: 1.86E-001 atm-m3/mole (1.88E+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: 2.599E-002 atm-m3/mole (2.633E+003 Pa-m3/mole)
VP: 0.00199 mm Hg (source: MPBPVP)
WS: 0.0232 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.16 (KowWin est)
Log Kaw used: 0.629 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.531
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7463
Biowin2 (Non-Linear Model) : 0.8292
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9882 (weeks )
Biowin4 (Primary Survey Model) : 3.7843 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6694
Biowin6 (MITI Non-Linear Model): 0.8139
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7767
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): 0.265 Pa (0.00199 mm Hg)
Log Koa (Koawin est ): 6.531
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E-005
Octanol/air (Koa) model: 8.34E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000408
Mackay model : 0.000904
Octanol/air (Koa) model: 6.67E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.3204 E-12 cm3/molecule-sec
Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.201 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000656 (Junge-Pankow, Mackay avg)
6.67E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.916E+004 L/kg (MCI method)
Log Koc: 4.465 (MCI method)
Koc : 1.636E+006 L/kg (Kow method)
Log Koc: 6.214 (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 = 3.449 (BCF = 2811 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6664 days (HL = 4.638 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.664 (BCF = 461.2)
Log BAF Arnot-Gobas method (upper trophic) = 3.728 (BAF = 5344)
log Kow used: 7.16 (estimated)
Volatilization from Water:
Henry LC: 0.186 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.554 hours
Half-Life from Model Lake : 144.2 hours (6.01 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.08 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 86.71 percent
Total to Air: 7.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.32 4.4 1000
Water 26.9 360 1000
Soil 58.6 720 1000
Sediment 13.2 3.24e+003 0
Persistence Time: 279 hr