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CAS Num: 020291-61-6

SMILES : S(C)CCCCCCC

CHEM : HEPTANE, 1-(METHYLTHIO)-

MOL FOR: C8 H18 S1

MOL WT : 146.29

------------------------------ 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) = 3.87

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 182.85 (Adapted Stein & Brown method)

Melting Pt (deg C): -32.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.23 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 298 (Mean VP of Antoine & Grain methods)

BP (exp database): 162.5 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 39.35

log Kow used: 3.87 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 28.218 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.30E-003 atm-m3/mole (4.36E+002 Pa-m3/mole)

Group Method: 1.12E-002 atm-m3/mole (1.13E+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: 1.091E-002 atm-m3/mole (1.105E+003 Pa-m3/mole)

VP: 2.23 mm Hg (source: MPBPVP)

WS: 39.4 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.87 (KowWin est)

Log Kaw used: -0.755 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.625

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7863

Biowin2 (Non-Linear Model) : 0.9413

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1742 (weeks )

Biowin4 (Primary Survey Model) : 3.9057 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5742

Biowin6 (MITI Non-Linear Model): 0.7147

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5152

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.7608

BioHC Half-Life (days) : 5.7651

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 271 Pa (2.03 mm Hg)

Log Koa (Koawin est ): 4.625

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.11E-008

Octanol/air (Koa) model: 1.04E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4E-007

Mackay model : 8.87E-007

Octanol/air (Koa) model: 8.28E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.6899 E-12 cm3/molecule-sec

Half-Life = 0.572 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.867 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.44E-007 (Junge-Pankow, Mackay avg)

8.28E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 796 L/kg (MCI method)

Log Koc: 2.901 (MCI method)

Koc : 2282 L/kg (Kow method)

Log Koc: 3.358 (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 = 2.218 (BCF = 165 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0547 days (HL = 0.8817 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.400 (BCF = 251.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.400 (BAF = 251.2)

log Kow used: 3.87 (estimated)

Volatilization from Water:

Henry LC: 0.0112 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.297 hours

Half-Life from Model Lake : 115.6 hours (4.815 days)

Removal In Wastewater Treatment:

Total removal: 83.86 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 15.97 percent

Total to Air: 67.79 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 6.75 13.7 1000

Water 35.3 360 1000

Soil 56.9 720 1000

Sediment 1.02 3.24e+003 0

Persistence Time: 176 hr

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