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CAS Number: 5834-16-2
SMILES : s1c(C(=O))c(C)cc1
CHEM : 3-methylthiophene-2-carbaldehyde
MOL FOR: C6 H6 O1 S1
MOL WT : 126.17
------------------------------ 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) = 2.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 211.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.18 (Modified Grain method)
VP (Pa, 25 deg C) : 24 (Modified Grain method)
Subcooled liquid VP: 0.19 mm Hg (25 deg C, Mod-Grain method)
: 25.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1600
log Kow used: 2.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4541.7 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 : 8.05E-006 atm-m3/mole (8.16E-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: 1.868E-005 atm-m3/mole (1.892E+000 Pa-m3/mole)
VP: 0.18 mm Hg (source: MPBPVP)
WS: 1.6E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.08 (KowWin est)
Log Kaw used: -3.483 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.563
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0268
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8678 (weeks )
Biowin4 (Primary Survey Model) : 3.7938 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8061
Biowin6 (MITI Non-Linear Model): 0.8979
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3960
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): 25.3 Pa (0.19 mm Hg)
Log Koa (Koawin est ): 5.563
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E-007
Octanol/air (Koa) model: 8.97E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.28E-006
Mackay model : 9.47E-006
Octanol/air (Koa) model: 7.18E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.2068 E-12 cm3/molecule-sec
Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.092 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.88E-006 (Junge-Pankow, Mackay avg)
7.18E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.96 L/kg (MCI method)
Log Koc: 0.998 (MCI method)
Koc : 70.2 L/kg (Kow method)
Log Koc: 1.846 (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 = 1.038 (BCF = 10.91 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7090 days (HL = 0.1954 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.037 (BCF = 10.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.037 (BAF = 10.88)
log Kow used: 2.08 (estimated)
Volatilization from Water:
Henry LC: 8.05E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 82.84 hours (3.452 days)
Half-Life from Model Lake : 997.9 hours (41.58 days)
Removal In Wastewater Treatment:
Total removal: 2.77 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.22 percent
Total to Air: 0.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.32 10.2 1000
Water 39.9 360 1000
Soil 58.6 720 1000
Sediment 0.0899 3.24e+003 0
Persistence Time: 362 hr