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CAS Number: 25276-70-4
SMILES : SCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C15 H32 S1
MOL WT : 244.48
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 7.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 313.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000774 (Modified Grain method)
VP (Pa, 25 deg C) : 0.103 (Modified Grain method)
Subcooled liquid VP: 0.000931 mm Hg (25 deg C, Mod-Grain method)
: 0.124 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.007412
log Kow used: 7.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0025748 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.38E-001 atm-m3/mole (1.40E+004 Pa-m3/mole)
Group Method: 2.62E-001 atm-m3/mole (2.66E+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: 3.359E-002 atm-m3/mole (3.404E+003 Pa-m3/mole)
VP: 0.000774 mm Hg (source: MPBPVP)
WS: 0.00741 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.65 (KowWin est)
Log Kaw used: 0.751 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.899
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7396
Biowin2 (Non-Linear Model) : 0.7991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9572 (weeks )
Biowin4 (Primary Survey Model) : 3.7641 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6770
Biowin6 (MITI Non-Linear Model): 0.8176
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8026
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): 0.124 Pa (0.000931 mm Hg)
Log Koa (Koawin est ): 6.899
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.42E-005
Octanol/air (Koa) model: 1.95E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000872
Mackay model : 0.00193
Octanol/air (Koa) model: 0.000156
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.7335 E-12 cm3/molecule-sec
Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.149 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0014 (Junge-Pankow, Mackay avg)
0.000156 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.315E+004 L/kg (MCI method)
Log Koc: 4.725 (MCI method)
Koc : 4.355E+006 L/kg (Kow method)
Log Koc: 6.639 (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 = 3.208 (BCF = 1615 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8055 days (HL = 6.39 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.391 (BCF = 246.2)
Log BAF Arnot-Gobas method (upper trophic) = 3.975 (BAF = 9444)
log Kow used: 7.65 (estimated)
Volatilization from Water:
Henry LC: 0.262 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.599 hours
Half-Life from Model Lake : 148.6 hours (6.19 days)
Removal In Wastewater Treatment:
Total removal: 94.58 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 89.94 percent
Total to Air: 3.92 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.02 4.3 1000
Water 27.6 360 1000
Soil 58.2 720 1000
Sediment 13.2 3.24e+003 0
Persistence Time: 318 hr