This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 26530-20-1
SMILES : O=C1C=CSN1CCCCCCCC
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