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CAS Number: NF0210

SMILES : CC1CCOC(S1)(C)C

CHEM :

MOL FOR: C7 H14 O1 S1

MOL WT : 146.25

------------------------------ 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) = 2.53

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

Boiling Pt (deg C): 178.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 8.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.04 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 139 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 548.8

log Kow used: 2.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2421 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.26E-005 atm-m3/mole (1.28E+000 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: 3.647E-004 atm-m3/mole (3.695E+001 Pa-m3/mole)

VP: 1.04 mm Hg (source: MPBPVP)

WS: 549 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.53 (KowWin est)

Log Kaw used: -3.288 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.818

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1466

Biowin2 (Non-Linear Model) : 0.0145

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6552 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4736 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3993

Biowin6 (MITI Non-Linear Model): 0.2684

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1947

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 126 Pa (0.945 mm Hg)

Log Koa (Koawin est ): 5.818

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

Mackay model : 2.38E-008

Octanol/air (Koa) model: 1.61E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.6E-007

Mackay model : 1.9E-006

Octanol/air (Koa) model: 1.29E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 32.4603 E-12 cm3/molecule-sec

Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.954 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.38E-006 (Junge-Pankow, Mackay avg)

1.29E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 73.46 L/kg (MCI method)

Log Koc: 1.866 (MCI method)

Koc : 171.4 L/kg (Kow method)

Log Koc: 2.234 (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 = 1.333 (BCF = 21.55 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5171 days (HL = 0.304 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.436 (BCF = 27.3)

Log BAF Arnot-Gobas method (upper trophic) = 1.436 (BAF = 27.3)

log Kow used: 2.53 (estimated)

Volatilization from Water:

Henry LC: 1.26E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 57.43 hours (2.393 days)

Half-Life from Model Lake : 727.9 hours (30.33 days)

Removal In Wastewater Treatment:

Total removal: 3.86 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.07 percent

Total to Air: 0.69 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.481 7.91 1000

Water 26.2 900 1000

Soil 73.2 1.8e+003 1000

Sediment 0.142 8.1e+003 0

Persistence Time: 823 hr

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