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CAS Number: 90180-89-5

SMILES : CCCC(CCO)SC

CHEM :

MOL FOR: C7 H16 O1 S1

MOL WT : 148.27

------------------------------ 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) = 1.84

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

Boiling Pt (deg C): 225.06 (Adapted Stein & Brown method)

Melting Pt (deg C): -3.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0158 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.11 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2087

log Kow used: 1.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4009.5 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.18E-007 atm-m3/mole (1.20E-002 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: 1.477E-006 atm-m3/mole (1.497E-001 Pa-m3/mole)

VP: 0.0158 mm Hg (source: MPBPVP)

WS: 2.09E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.84 (KowWin est)

Log Kaw used: -5.317 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.157

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8357

Biowin2 (Non-Linear Model) : 0.8830

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0315 (weeks )

Biowin4 (Primary Survey Model) : 3.7633 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5800

Biowin6 (MITI Non-Linear Model): 0.7123

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7478

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): 1.95 Pa (0.0146 mm Hg)

Log Koa (Koawin est ): 7.157

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

Mackay model : 1.54E-006

Octanol/air (Koa) model: 3.52E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.57E-005

Mackay model : 0.000123

Octanol/air (Koa) model: 0.000282

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.9571 E-12 cm3/molecule-sec

Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.780 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

8.95E-005 (Junge-Pankow, Mackay avg)

0.000282 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 35.28 L/kg (MCI method)

Log Koc: 1.547 (MCI method)

Koc : 34 L/kg (Kow method)

Log Koc: 1.531 (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 = 0.879 (BCF = 7.561 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0187 days (HL = 0.09578 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.777 (BCF = 5.988)

Log BAF Arnot-Gobas method (upper trophic) = 0.777 (BAF = 5.988)

log Kow used: 1.84 (estimated)

Volatilization from Water:

Henry LC: 1.18E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6043 hours (251.8 days)

Half-Life from Model Lake : 6.602E+004 hours (2751 days)

Removal In Wastewater Treatment:

Total removal: 2.13 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.03 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.596 7.56 1000

Water 30.2 360 1000

Soil 69.1 720 1000

Sediment 0.0996 3.24e+003 0

Persistence Time: 464 hr

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