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CAS Number: 72869-70-6
SMILES : C=CCS
CHEM : Oils, asafetida
MOL FOR: C3 H6 S1
MOL WT : 74.14
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 81.28 (Adapted Stein & Brown method)
Melting Pt (deg C): -90.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 161 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.15E+004 (Mean VP of Antoine & Grain methods)
BP (exp database): 65 deg C
VP (exp database): 5.24E+02 mm Hg (6.99E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5510
log Kow used: 1.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2246.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.43E-003 atm-m3/mole (3.48E+002 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: 2.850E-003 atm-m3/mole (2.888E+002 Pa-m3/mole)
VP: 161 mm Hg (source: MPBPVP)
WS: 5.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.62 (KowWin est)
Log Kaw used: -0.853 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.473
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7122
Biowin2 (Non-Linear Model) : 0.8761
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0353 (weeks )
Biowin4 (Primary Survey Model) : 3.7408 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5596
Biowin6 (MITI Non-Linear Model): 0.7110
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6415
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): 6.99E+004 Pa (524 mm Hg)
Log Koa (Koawin est ): 2.473
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.29E-011
Octanol/air (Koa) model: 7.29E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.55E-009
Mackay model : 3.44E-009
Octanol/air (Koa) model: 5.84E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.0852 E-12 cm3/molecule-sec
Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.942 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
2.49E-009 (Junge-Pankow, Mackay avg)
5.84E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 39.6 L/kg (MCI method)
Log Koc: 1.598 (MCI method)
Koc : 25.44 L/kg (Kow method)
Log Koc: 1.406 (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 = 0.737 (BCF = 5.46 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9080 days (HL = 0.1236 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.641 (BCF = 4.374)
Log BAF Arnot-Gobas method (upper trophic) = 0.641 (BAF = 4.374)
log Kow used: 1.62 (estimated)
Volatilization from Water:
Henry LC: 0.00343 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.026 hours
Half-Life from Model Lake : 83.39 hours (3.474 days)
Removal In Wastewater Treatment:
Total removal: 58.19 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 1.01 percent
Total to Air: 57.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.75 3.32 1000
Water 67.3 360 1000
Soil 28.7 720 1000
Sediment 0.234 3.24e+003 0
Persistence Time: 95.7 hr