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CAS Num: 000079-42-5
SMILES : O=C(O)C(S)C
CHEM : Propanoic acid, 2-mercapto-
MOL FOR: C3 H6 O2 S1
MOL WT : 106.14
------------------------------ 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) = 0.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 205.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.28 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 37.3 (Mean VP of Antoine & Grain methods)
MP (exp database): 12 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.152e+005
log Kow used: 0.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6554e+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 : 2.58E-008 atm-m3/mole (2.61E-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: 3.394E-007 atm-m3/mole (3.439E-002 Pa-m3/mole)
VP: 0.28 mm Hg (source: MPBPVP)
WS: 1.15E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.45 (KowWin est)
Log Kaw used: -5.977 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.427
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7697
Biowin2 (Non-Linear Model) : 0.8952
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3292 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0802 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5273
Biowin6 (MITI Non-Linear Model): 0.6262
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7774
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): 34.3 Pa (0.257 mm Hg)
Log Koa (Koawin est ): 6.427
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.75E-008
Octanol/air (Koa) model: 6.56E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.16E-006
Mackay model : 7E-006
Octanol/air (Koa) model: 5.25E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.5363 E-12 cm3/molecule-sec
Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.882 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.08E-006 (Junge-Pankow, Mackay avg)
5.25E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.252 L/kg (MCI method)
Log Koc: 0.353 (MCI method)
Koc : 2.539 L/kg (Kow method)
Log Koc: 0.405 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2374 days (HL = 0.0579 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.042 (BCF = 1.101)
Log BAF Arnot-Gobas method (upper trophic) = 0.042 (BAF = 1.101)
log Kow used: 0.45 (estimated)
Volatilization from Water:
Henry LC: 2.58E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.338E+004 hours (974.2 days)
Half-Life from Model Lake : 2.551E+005 hours (1.063E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.491 5.76 1000
Water 36.5 208 1000
Soil 62.9 416 1000
Sediment 0.0664 1.87e+003 0
Persistence Time: 306 hr