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CAS Number: 68-11-1
SMILES : O=C(O)CS
CHEM : Acetic acid, mercapto-
MOL FOR: C2 H4 O2 S1
MOL WT : 92.11
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.03
Log Kow (Exper. database match) = 0.09
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 197.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.415 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 55.3 (Mean VP of Antoine & Grain methods)
MP (exp database): -16.5 deg C
BP (exp database): 123 @ 29 mm Hg deg C
VP (exp database): 8.68E-02 mm Hg (1.16E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.558e+005
log Kow used: 0.09 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.952e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.94E-008 atm-m3/mole (1.97E-003 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: 1.966E-007 atm-m3/mole (1.992E-002 Pa-m3/mole)
VP: 0.415 mm Hg (source: MPBPVP)
WS: 2.56E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.09 (exp database)
Log Kaw used: -6.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.191
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7764
Biowin2 (Non-Linear Model) : 0.9124
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3602 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1004 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6687
Biowin6 (MITI Non-Linear Model): 0.8070
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0488
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): 11.6 Pa (0.0868 mm Hg)
Log Koa (Koawin est ): 6.191
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.59E-007
Octanol/air (Koa) model: 3.81E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.36E-006
Mackay model : 2.07E-005
Octanol/air (Koa) model: 3.05E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.4839 E-12 cm3/molecule-sec
Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.335 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.5E-005 (Junge-Pankow, Mackay avg)
3.05E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.44 L/kg (MCI method)
Log Koc: 0.158 (MCI method)
Koc : 1.605 L/kg (Kow method)
Log Koc: 0.206 (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) = -1.3411 days (HL = 0.04559 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.010 (BCF = 0.9776)
Log BAF Arnot-Gobas method (upper trophic) = -0.010 (BAF = 0.9776)
log Kow used: 0.09 (expkow database)
Volatilization from Water:
Henry LC: 1.94E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.897E+004 hours (1207 days)
Half-Life from Model Lake : 3.161E+005 hours (1.317E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.438 6.67 1000
Water 36.3 208 1000
Soil 63.2 416 1000
Sediment 0.0647 1.87e+003 0
Persistence Time: 320 hr