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CAS Number: 51755-72-7
SMILES : CCCC(CC(=O))S
CHEM : 3-sulfanylhexanal
MOL FOR: C6 H12 O1 S1
MOL WT : 132.22
------------------------------ 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) = 1.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 193.72 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.493 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 65.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3386
log Kow used: 1.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4253.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.48E-006 atm-m3/mole (7.58E-001 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: 2.533E-005 atm-m3/mole (2.567E+000 Pa-m3/mole)
VP: 0.493 mm Hg (source: MPBPVP)
WS: 3.39E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.67 (KowWin est)
Log Kaw used: -3.515 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.185
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9692
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9293 (weeks )
Biowin4 (Primary Survey Model) : 3.8536 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8282
Biowin6 (MITI Non-Linear Model): 0.9346
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7912
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): 59.9 Pa (0.449 mm Hg)
Log Koa (Koawin est ): 5.185
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.01E-008
Octanol/air (Koa) model: 3.76E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.81E-006
Mackay model : 4.01E-006
Octanol/air (Koa) model: 3.01E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 129.4389 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.992 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.91E-006 (Junge-Pankow, Mackay avg)
3.01E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.556 L/kg (MCI method)
Log Koc: 0.980 (MCI method)
Koc : 41.64 L/kg (Kow method)
Log Koc: 1.620 (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 = 0.768 (BCF = 5.861 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9903 days (HL = 0.1022 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.659 (BCF = 4.565)
Log BAF Arnot-Gobas method (upper trophic) = 0.659 (BAF = 4.565)
log Kow used: 1.67 (estimated)
Volatilization from Water:
Henry LC: 7.48E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 91.18 hours (3.799 days)
Half-Life from Model Lake : 1091 hours (45.46 days)
Removal In Wastewater Treatment:
Total removal: 2.45 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.93 percent
Total to Air: 0.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.293 1.98 1000
Water 40.5 360 1000
Soil 59.1 720 1000
Sediment 0.0905 3.24e+003 0
Persistence Time: 356 hr