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CAS Number: 498-62-4
SMILES : O=Cc(ccs1)c1
CHEM : 3-Thiophenecarboxaldehyde
MOL FOR: C5 H4 O1 S1
MOL WT : 112.15
------------------------------ 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) = 1.53
Log Kow (Exper. database match) = 1.01
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 191.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.555 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 73.9 (Mean VP of Antoine & Grain methods)
BP (exp database): 86.7 @ 20 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.468e+004
log Kow used: 1.01 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13533 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.30E-006 atm-m3/mole (7.39E-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: 5.579E-006 atm-m3/mole (5.653E-001 Pa-m3/mole)
VP: 0.555 mm Hg (source: MPBPVP)
WS: 1.47E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.01 (exp database)
Log Kaw used: -3.525 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.535
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9788
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9737 (weeks )
Biowin4 (Primary Survey Model) : 3.8826 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8146
Biowin6 (MITI Non-Linear Model): 0.9162
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6724
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): 67.3 Pa (0.505 mm Hg)
Log Koa (Koawin est ): 4.535
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.46E-008
Octanol/air (Koa) model: 8.41E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.61E-006
Mackay model : 3.56E-006
Octanol/air (Koa) model: 6.73E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.7118 E-12 cm3/molecule-sec
Half-Life = 0.493 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.912 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.59E-006 (Junge-Pankow, Mackay avg)
6.73E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.083 L/kg (MCI method)
Log Koc: 0.784 (MCI method)
Koc : 17.97 L/kg (Kow method)
Log Koc: 1.254 (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 = 0.333 (BCF = 2.155 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8257 days (HL = 0.1494 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.259 (BCF = 1.817)
Log BAF Arnot-Gobas method (upper trophic) = 0.259 (BAF = 1.817)
log Kow used: 1.01 (expkow database)
Volatilization from Water:
Henry LC: 7.3E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 86.02 hours (3.584 days)
Half-Life from Model Lake : 1027 hours (42.8 days)
Removal In Wastewater Treatment:
Total removal: 2.29 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 percent
Total to Air: 0.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.55 11.8 1000
Water 42.3 360 1000
Soil 56 720 1000
Sediment 0.0883 3.24e+003 0
Persistence Time: 352 hr