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CAS Num: 003746-40-5
SMILES : O=C(OCCCCCCCCC)CS
CHEM : Acetic acid, mercapto-, nonyl ester
MOL FOR: C11 H22 O2 S1
MOL WT : 218.36
------------------------------ 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) = 4.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 288.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00337 (Modified Grain method)
VP (Pa, 25 deg C) : 0.45 (Modified Grain method)
Subcooled liquid VP: 0.0036 mm Hg (25 deg C, Mod-Grain method)
: 0.48 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.314
log Kow used: 4.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1928 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.00E-005 atm-m3/mole (6.08E+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: 1.165E-004 atm-m3/mole (1.180E+001 Pa-m3/mole)
VP: 0.00337 mm Hg (source: MPBPVP)
WS: 8.31 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.25 (KowWin est)
Log Kaw used: -2.610 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.860
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9262
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1552 (weeks )
Biowin4 (Primary Survey Model) : 4.0307 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8514
Biowin6 (MITI Non-Linear Model): 0.9278
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8445
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): 0.48 Pa (0.0036 mm Hg)
Log Koa (Koawin est ): 6.860
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.25E-006
Octanol/air (Koa) model: 1.78E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000226
Mackay model : 0.0005
Octanol/air (Koa) model: 0.000142
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.3909 E-12 cm3/molecule-sec
Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.767 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000363 (Junge-Pankow, Mackay avg)
0.000142 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 711 L/kg (MCI method)
Log Koc: 2.852 (MCI method)
Koc : 1623 L/kg (Kow method)
Log Koc: 3.210 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.999E-001 L/mol-sec
Kb Half-Life at pH 8: 13.372 days
Kb Half-Life at pH 7: 133.716 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.094 (BCF = 12.42 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0558 days (HL = 0.08795 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.573 (BCF = 37.42)
Log BAF Arnot-Gobas method (upper trophic) = 1.573 (BAF = 37.42)
log Kow used: 4.25 (estimated)
Volatilization from Water:
Henry LC: 6E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 15.93 hours
Half-Life from Model Lake : 297.7 hours (12.4 days)
Removal In Wastewater Treatment:
Total removal: 43.88 percent
Total biodegradation: 0.41 percent
Total sludge adsorption: 41.74 percent
Total to Air: 1.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.649 5.53 1000
Water 22.5 360 1000
Soil 76.2 720 1000
Sediment 0.594 3.24e+003 0
Persistence Time: 440 hr