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CAS Number: 2699-79-8

SMILES : FS(F)(=O)=O

CHEM : Sulfuryl fluoride

MOL FOR: F2 O2 S1

MOL WT : 102.06

------------------------------ 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):

*** WARNING: Inorganic Compound (Outside Estimation Domain)

Log Kow (KOWWIN v1.68 estimate) = 0.41

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

*** WARNING: Inorganic Compound (Outside Estimate Domain) ***

*** WARNING: Estimations NOT VALID ***

Boiling Pt (deg C): 522.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 206.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.38E+003 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.25E+006 (Mean VP of Antoine & Grain methods)

MP (exp database): -135.82 deg C

BP (exp database): -55.38 deg C

VP (exp database): 1.28E+04 mm Hg (1.71E+006 Pa) at 21 deg C

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

*** WARNING: Inorganic Compound (Outside Estimation Domain)**

Water Solubility at 25 deg C (mg/L): 5.157e+004

log Kow used: 0.41 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 750 mg/L (25 deg C)

Exper. Ref: SHIU,WY ET AL. (1990)

Water Sol Estimate from Fragments:

*** WARNING: Inorganic Compound (Outside Estimation Domain)***

*** WARNING: Wat Sol Estimation NOT Valid ***

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Acid Halides

Inorganic Compound

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

*** WARNING: Inorganic Compound (Outside Estimation Domain) **

*** WARNING: Estimation NOT VALID **

Bond Method : 9.74E-004 atm-m3/mole (9.87E+001 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 1.36E-01 atm-m3/mole (1.38E+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: 1.979E-003 atm-m3/mole (2.005E+002 Pa-m3/mole)

VP: 9.38E+003 mm Hg (source: MPBPVP)

WS: 5.16E+004 mg/L (source: WSKOWWIN)

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

*** WARNING: Inorganic Compound (Outside Estimation Domain)**

*** WARNING: Estimation NOT VALID ***

Log Kow used: 0.41 (KowWin est)

Log Kaw used: 0.745 (exp database)

Log Koa (KOAWIN v1.10 estimate): -0.335

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

*** WARNING: Inorganic Compound (Outside Estimation Domain)**

*** WARNING: Estimation NOT VALID ***

Biowin1 (Linear Model) : 0.6990

Biowin2 (Non-Linear Model) : 0.8263

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9736 (weeks )

Biowin4 (Primary Survey Model) : 3.7005 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4433

Biowin6 (MITI Non-Linear Model): 0.0002

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8361

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): 1.71E+006 Pa (1.28E+004 mm Hg)

Log Koa (Koawin est ): -0.335

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

Mackay model : 1.76E-012

Octanol/air (Koa) model: 1.14E-013

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.35E-011

Mackay model : 1.41E-010

Octanol/air (Koa) model: 9.08E-012

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

*** WARNING: Inorganic Compound (Outside Estimation Domain)***

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec

Half-Life = -------

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.02E-010 (Junge-Pankow, Mackay avg)

9.08E-012 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

*** WARNING: Inorganic Coumpound (Outside Estimation Domain) **

*** WARNING: Estimation NOT VALID **

Koc : 2.21 L/kg (MCI method)

Log Koc: 0.344 (MCI method)

Koc : 20.57 L/kg (Kow method)

Log Koc: 1.313 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1213 days (HL = 0.07563 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.041 (BCF = 1.098)

Log BAF Arnot-Gobas method (upper trophic) = 0.041 (BAF = 1.098)

log Kow used: 0.41 (estimated)

Volatilization from Water:

Henry LC: 0.136 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.035 hours

Half-Life from Model Lake : 96 hours (4 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 98.14 percent

Total biodegradation: 0.02 percent

Total sludge adsorption: 0.28 percent

Total to Air: 97.84 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 56.7 1e+005 1000

Water 42.6 360 1000

Soil 0.611 720 1000

Sediment 0.0819 3.24e+003 0

Persistence Time: 144 hr

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