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CAS Num: 036880-33-8
SMILES : O=Cc(sc(c1)CC)c1
CHEM : 2-Thiophenecarboxaldehyde, 5-ethyl-
MOL FOR: C7 H8 O1 S1
MOL WT : 140.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 2.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 230.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0552 (Modified Grain method)
VP (Pa, 25 deg C) : 7.35 (Modified Grain method)
Subcooled liquid VP: 0.0733 mm Hg (25 deg C, Mod-Grain method)
: 9.77 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 535
log Kow used: 2.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1465.5 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 : 1.07E-005 atm-m3/mole (1.08E+000 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: 1.903E-005 atm-m3/mole (1.929E+000 Pa-m3/mole)
VP: 0.0552 mm Hg (source: MPBPVP)
WS: 535 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.57 (KowWin est)
Log Kaw used: -3.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.929
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0201
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8368 (weeks )
Biowin4 (Primary Survey Model) : 3.7736 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6676
Biowin6 (MITI Non-Linear Model): 0.7953
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5664
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): 9.77 Pa (0.0733 mm Hg)
Log Koa (Koawin est ): 5.929
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.07E-007
Octanol/air (Koa) model: 2.08E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.11E-005
Mackay model : 2.46E-005
Octanol/air (Koa) model: 1.67E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.7775 E-12 cm3/molecule-sec
Half-Life = 0.415 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.979 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.78E-005 (Junge-Pankow, Mackay avg)
1.67E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.62 L/kg (MCI method)
Log Koc: 1.270 (MCI method)
Koc : 131 L/kg (Kow method)
Log Koc: 2.117 (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 = 1.362 (BCF = 23.01 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5983 days (HL = 0.2522 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.446 (BCF = 27.9)
Log BAF Arnot-Gobas method (upper trophic) = 1.446 (BAF = 27.9)
log Kow used: 2.57 (estimated)
Volatilization from Water:
Henry LC: 1.07E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 66 hours (2.75 days)
Half-Life from Model Lake : 819.3 hours (34.14 days)
Removal In Wastewater Treatment:
Total removal: 3.89 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.19 percent
Total to Air: 0.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.24 9.96 1000
Water 36.3 360 1000
Soil 62.4 720 1000
Sediment 0.0947 3.24e+003 0
Persistence Time: 377 hr