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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)


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

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