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CAS Number: 26530-20-1


CHEM : 3(2H)-Isothiazolone, 2-octyl-

MOL FOR: C11 H19 N1 O1 S1

MOL WT : 213.34

------------------------------ 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) = 2.61

Log Kow (Exper. database match) = 2.45

Exper. Ref: TOMLIN,C (1994)

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

Boiling Pt (deg C): 342.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 113.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0002 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0266 (Modified Grain method)

MP (exp database): < 25 deg C

BP (exp database): 120 @ 0.01 mm Hg deg C

VP (exp database): 3.68E-05 mm Hg (4.91E-003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 301.8

log Kow used: 2.45 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 500 mg/L (25 deg C)

Exper. Ref: TOMLIN,C (1994)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 309.3 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Thiazolones (Iso-)

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

Bond Method : 3.60E-007 atm-m3/mole (3.65E-002 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 2.07E-08 atm-m3/mole (2.10E-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: 1.860E-007 atm-m3/mole (1.885E-002 Pa-m3/mole)

VP: 0.0002 mm Hg (source: MPBPVP)

WS: 302 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.45 (exp database)

Log Kaw used: -6.072 (exp database)

Log Koa (KOAWIN v1.10 estimate): 8.522

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7544

Biowin2 (Non-Linear Model) : 0.8609

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0261 (weeks )

Biowin4 (Primary Survey Model) : 3.8090 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4362

Biowin6 (MITI Non-Linear Model): 0.3658

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4737

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): 0.00491 Pa (3.68E-005 mm Hg)

Log Koa (Koawin est ): 8.522

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

Mackay model : 0.000611

Octanol/air (Koa) model: 8.17E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0216

Mackay model : 0.0466

Octanol/air (Koa) model: 0.00649

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.3715 E-12 cm3/molecule-sec

Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.260 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

0.0341 (Junge-Pankow, Mackay avg)

0.00649 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 844 L/kg (MCI method)

Log Koc: 2.926 (MCI method)

Koc : 179.8 L/kg (Kow method)

Log Koc: 2.255 (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 = 1.284 (BCF = 19.21 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6849 days (HL = 0.2066 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.332 (BCF = 21.5)

Log BAF Arnot-Gobas method (upper trophic) = 1.332 (BAF = 21.5)

log Kow used: 2.45 (expkow database)

Volatilization from Water:

Henry LC: 2.07E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 4.131E+004 hours (1721 days)

Half-Life from Model Lake : 4.508E+005 hours (1.878E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.96 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.86 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.221 6.26 1000

Water 19.5 360 1000

Soil 79.7 720 1000

Sediment 0.596 3.24e+003 0

Persistence Time: 623 hr

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