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CAS Num: 000112-55-0
SMILES : SCCCCCCCCCCCC
CHEM : 1-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) = 6.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 268.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00741 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.988 (Mean VP of Antoine & Grain methods)
MP (exp database): -8 deg C
BP (exp database): 274 deg C
VP (exp database): 8.53E-03 mm Hg (1.14E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2251
log Kow used: 6.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.087048 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: 9.30E-002 atm-m3/mole (9.42E+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: 8.767E-003 atm-m3/mole (8.883E+002 Pa-m3/mole)
VP: 0.00741 mm Hg (source: MPBPVP)
WS: 0.225 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.18 (KowWin est)
Log Kaw used: 0.382 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.798
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7596
Biowin2 (Non-Linear Model) : 0.8785
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0502 (weeks )
Biowin4 (Primary Survey Model) : 3.8248 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6540
Biowin6 (MITI Non-Linear Model): 0.8063
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7247
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): 1.14 Pa (0.00853 mm Hg)
Log Koa (Koawin est ): 5.798
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.64E-006
Octanol/air (Koa) model: 1.54E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.53E-005
Mackay model : 0.000211
Octanol/air (Koa) model: 1.23E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.4943 E-12 cm3/molecule-sec
Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.313 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000153 (Junge-Pankow, Mackay avg)
1.23E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8781 L/kg (MCI method)
Log Koc: 3.944 (MCI method)
Koc : 2.308E+005 L/kg (Kow method)
Log Koc: 5.363 (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 = 2.369 (BCF = 234 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3880 days (HL = 2.444 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.882 (BCF = 762)
Log BAF Arnot-Gobas method (upper trophic) = 3.040 (BAF = 1096)
log Kow used: 6.18 (estimated)
Volatilization from Water:
Henry LC: 0.093 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.461 hours
Half-Life from Model Lake : 135.2 hours (5.634 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.57 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 74.63 percent
Total to Air: 21.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.13 4.62 1000
Water 31 360 1000
Soil 59.3 720 1000
Sediment 7.59 3.24e+003 0
Persistence Time: 204 hr