SMILES : SC(C)C(=O)OCCC
CHEM : PROPIONIC ACID, 2-MERCAPTO-, PROPYL ESTER
CAS NUM: 019788-50-2
MOL FOR: C6 H12 O2 S1
MOL WT : 148.22
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 188.04 (Adapted Stein & Brown method)
Melting Pt (deg C): -27.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.652 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2642
log Kow used: 1.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2309.9 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Thiols(mercaptans)
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.46E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.813E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.72 (KowWin est)
Log Kaw used: -3.224 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.944
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8512
Biowin2 (Non-Linear Model) : 0.9932
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0118 (weeks )
Biowin4 (Primary Survey Model) : 3.8628 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6639
Biowin6 (MITI Non-Linear Model): 0.8162
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7349
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): 79.1 Pa (0.593 mm Hg)
Log Koa (Koawin est ): 4.944
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.79E-008
Octanol/air (Koa) model: 2.16E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.37E-006
Mackay model : 3.04E-006
Octanol/air (Koa) model: 1.73E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.5124 E-12 cm3/molecule-sec
Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.168 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.2E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 34.48
Log Koc: 1.538
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.709E-002 L/mol-sec
Kb Half-Life at pH 8: 216.263 days
Kb Half-Life at pH 7: 5.921 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.622 (BCF = 4.186)
log Kow used: 1.72 (estimated)
Volatilization from Water:
Henry LC: 1.46E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 76.79 hours (3.2 days)
Half-Life from Model Lake : 648.2 hours (27.01 days)
Removal In Wastewater Treatment:
Total removal: 2.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 percent
Total to Air: 0.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.853 6.34 1000
Water 35.5 360 1000
Soil 63.6 720 1000
Sediment 0.097 3.24e+003 0
Persistence Time: 375 hr