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CAS Num: 000696-63-9

SMILES : Sc1ccc(OC)cc1

CHEM :

MOL FOR: C7 H8 O1 S1

MOL WT : 140.20

------------------------------ 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) = 2.77

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

Boiling Pt (deg C): 217.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 3.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0867 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 11.6 (Mean VP of Antoine & Grain methods)

BP (exp database): 228 deg C

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

Water Solubility at 25 deg C (mg/L): 362.7

log Kow used: 2.77 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 134.66 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 3.09E-005 atm-m3/mole (3.13E+000 Pa-m3/mole)

Group Method: 2.74E-004 atm-m3/mole (2.78E+001 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: 4.410E-005 atm-m3/mole (4.468E+000 Pa-m3/mole)

VP: 0.0867 mm Hg (source: MPBPVP)

WS: 363 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.77 (KowWin est)

Log Kaw used: -2.898 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.668

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8127

Biowin2 (Non-Linear Model) : 0.9632

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8312 (weeks )

Biowin4 (Primary Survey Model) : 3.7226 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5236

Biowin6 (MITI Non-Linear Model): 0.5747

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5528

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): 10.9 Pa (0.0816 mm Hg)

Log Koa (Koawin est ): 5.668

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

Mackay model : 2.76E-007

Octanol/air (Koa) model: 1.14E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.96E-006

Mackay model : 2.21E-005

Octanol/air (Koa) model: 9.14E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.4313 E-12 cm3/molecule-sec

Half-Life = 0.860 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.325 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.6E-005 (Junge-Pankow, Mackay avg)

9.14E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 149.9 L/kg (MCI method)

Log Koc: 2.176 (MCI method)

Koc : 326 L/kg (Kow method)

Log Koc: 2.513 (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 = 1.492 (BCF = 31.06 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2329 days (HL = 0.585 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.692 (BCF = 49.16)

Log BAF Arnot-Gobas method (upper trophic) = 1.692 (BAF = 49.16)

log Kow used: 2.77 (estimated)

Volatilization from Water:

Henry LC: 0.000274 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.738 hours

Half-Life from Model Lake : 140.1 hours (5.836 days)

Removal In Wastewater Treatment:

Total removal: 14.95 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.75 percent

Total to Air: 11.09 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.41 20.6 1000

Water 23.9 360 1000

Soil 72.5 720 1000

Sediment 0.184 3.24e+003 0

Persistence Time: 347 hr

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