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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

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