CAS Num: 000098-03-3
SMILES : O=Cc(scc1)c1
CHEM   : 2-Thiophenecarboxaldehyde
MOL FOR: C5 H4 O1 S1 
MOL WT : 112.15
------------------------------ 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) =  1.53
    Log Kow (Exper. database match) =  1.02
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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):  0.419  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  55.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  197 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.44e+004
       log Kow used: 1.02 (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:  4.294E-006 atm-m3/mole  (4.351E-001 Pa-m3/mole)
      VP:   0.419 mm Hg (source: MPBPVP)
      WS:   1.44E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (exp database)
  Log Kaw used:  -3.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.545
      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):  51.1 Pa (0.383 mm Hg)
  Log Koa (Koawin est  ): 4.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-008 
       Octanol/air (Koa) model:  8.61E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-006 
       Mackay model           :  4.7E-006 
       Octanol/air (Koa) model:  6.89E-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):
      3.41E-006 (Junge-Pankow, Mackay avg)
      6.89E-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    :  18.2  L/kg (Kow method)
      Log Koc:  1.260       (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 = 0.340 (BCF = 2.188 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8226 days (HL = 0.1504 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.265 (BCF = 1.839)
   Log BAF Arnot-Gobas method (upper trophic) = 0.265 (BAF = 1.839)
       log Kow used: 1.02 (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