This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 35250-76-1
SMILES : CCCc1ccc(s1)C=O
CHEM :
MOL FOR: C8 H10 O1 S1
MOL WT : 154.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 248.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0174 (Modified Grain method)
VP (Pa, 25 deg C) : 2.32 (Modified Grain method)
Subcooled liquid VP: 0.0292 mm Hg (25 deg C, Mod-Grain method)
: 3.9 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 177.1
log Kow used: 3.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 468.14 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-005 atm-m3/mole (1.44E+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: 1.994E-005 atm-m3/mole (2.020E+000 Pa-m3/mole)
VP: 0.0174 mm Hg (source: MPBPVP)
WS: 177 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.06 (KowWin est)
Log Kaw used: -3.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.296
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0134
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8058 (weeks )
Biowin4 (Primary Survey Model) : 3.7533 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6753
Biowin6 (MITI Non-Linear Model): 0.7992
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5924
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): 3.89 Pa (0.0292 mm Hg)
Log Koa (Koawin est ): 6.296
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.71E-007
Octanol/air (Koa) model: 4.85E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.78E-005
Mackay model : 6.16E-005
Octanol/air (Koa) model: 3.88E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.1411 E-12 cm3/molecule-sec
Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.729 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.47E-005 (Junge-Pankow, Mackay avg)
3.88E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 33.93 L/kg (MCI method)
Log Koc: 1.531 (MCI method)
Koc : 244.6 L/kg (Kow method)
Log Koc: 2.388 (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 v3.01):
Log BCF from regression-based method = 1.686 (BCF = 48.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4591 days (HL = 0.3474 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.816 (BCF = 65.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.816 (BAF = 65.46)
log Kow used: 3.06 (estimated)
Volatilization from Water:
Henry LC: 1.42E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 52.47 hours (2.186 days)
Half-Life from Model Lake : 676.6 hours (28.19 days)
Removal In Wastewater Treatment:
Total removal: 6.96 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.08 percent
Total to Air: 0.75 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.14 9.46 1000
Water 32.6 360 1000
Soil 66.1 720 1000
Sediment 0.106 3.24e+003 0
Persistence Time: 394 hr