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CAS Num: 025103-58-6
SMILES : SC(CCC)(CCCC)CCCC
CHEM : tert-Dodecanethiol
MOL FOR: C12 H26 S1
MOL WT : 202.40
------------------------------ 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) = 6.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 251.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0913 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.2 (Mean VP of Antoine & Grain methods)
MP (exp database): -7.5 deg C
BP (exp database): 227-248 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2801
log Kow used: 6.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.21425 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 : 5.90E-002 atm-m3/mole (5.98E+003 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: 8.681E-002 atm-m3/mole (8.796E+003 Pa-m3/mole)
VP: 0.0913 mm Hg (source: MPBPVP)
WS: 0.28 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.07 (KowWin est)
Log Kaw used: 0.382 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.688
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6841
Biowin2 (Non-Linear Model) : 0.8908
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1365 (weeks )
Biowin4 (Primary Survey Model) : 3.9404 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5742
Biowin6 (MITI Non-Linear Model): 0.6401
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1644
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): 11.4 Pa (0.0858 mm Hg)
Log Koa (Koawin est ): 5.688
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.62E-007
Octanol/air (Koa) model: 1.2E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.47E-006
Mackay model : 2.1E-005
Octanol/air (Koa) model: 9.57E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.5135 E-12 cm3/molecule-sec
Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.950 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.52E-005 (Junge-Pankow, Mackay avg)
9.57E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6645 L/kg (MCI method)
Log Koc: 3.822 (MCI method)
Koc : 1.852E+005 L/kg (Kow method)
Log Koc: 5.268 (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 = 2.296 (BCF = 197.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5072 days (HL = 3.215 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.020 (BCF = 1046)
Log BAF Arnot-Gobas method (upper trophic) = 3.217 (BAF = 1647)
log Kow used: 6.07 (estimated)
Volatilization from Water:
Henry LC: 0.059 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.466 hours
Half-Life from Model Lake : 135.3 hours (5.637 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.01 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 76.05 percent
Total to Air: 19.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.49 5.9 1000
Water 29.2 360 1000
Soil 62.7 720 1000
Sediment 5.56 3.24e+003 0
Persistence Time: 216 hr