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CAS Number: 539-86-6
SMILES : C=CCS(=O)SCC=C
CHEM : Allicin
MOL FOR: C6 H10 O1 S2
MOL WT : 162.27
------------------------------ 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) = 1.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 262.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0135 (Modified Grain method)
VP (Pa, 25 deg C) : 1.8 (Modified Grain method)
Subcooled liquid VP: 0.0142 mm Hg (25 deg C, Mod-Grain method)
: 1.89 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1693
log Kow used: 1.87 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.4e+004 mg/L (10 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 58216 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.703E-006 atm-m3/mole (1.725E-001 Pa-m3/mole)
VP: 0.0135 mm Hg (source: MPBPVP)
WS: 1.69E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6703
Biowin2 (Non-Linear Model) : 0.6692
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8406 (weeks )
Biowin4 (Primary Survey Model) : 3.6136 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3654
Biowin6 (MITI Non-Linear Model): 0.2444
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4469
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.89 Pa (0.0142 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E-006
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.72E-005
Mackay model : 0.000127
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 292.1704 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.358 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
9.2E-005 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.28 L/kg (MCI method)
Log Koc: 1.548 (MCI method)
Koc : 132.1 L/kg (Kow method)
Log Koc: 2.121 (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 = 0.900 (BCF = 7.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7372 days (HL = 0.1831 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.863 (BCF = 7.289)
Log BAF Arnot-Gobas method (upper trophic) = 0.863 (BAF = 7.289)
log Kow used: 1.87 (estimated)
Volatilization from Water:
Henry LC: 1.7E-006 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 439.4 hours (18.31 days)
Half-Life from Model Lake : 4900 hours (204.2 days)
Removal In Wastewater Treatment:
Total removal: 2.24 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0997 0.816 1000
Water 32.9 360 1000
Soil 66.9 720 1000
Sediment 0.108 3.24e+003 0
Persistence Time: 406 hr