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CAS Number: 163460-99-9
SMILES : CCCCc1c(scc1)C=O
CHEM :
MOL FOR: C9 H12 O1 S1
MOL WT : 168.26
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 265.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00568 (Modified Grain method)
VP (Pa, 25 deg C) : 0.757 (Modified Grain method)
Subcooled liquid VP: 0.0121 mm Hg (25 deg C, Mod-Grain method)
: 1.61 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 58.15
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 148.31 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 : 1.88E-005 atm-m3/mole (1.91E+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: 2.163E-005 atm-m3/mole (2.191E+000 Pa-m3/mole)
VP: 0.00568 mm Hg (source: MPBPVP)
WS: 58.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -3.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.664
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1152
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0732 (weeks )
Biowin4 (Primary Survey Model) : 4.0022 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6830
Biowin6 (MITI Non-Linear Model): 0.8031
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3007
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): 1.61 Pa (0.0121 mm Hg)
Log Koa (Koawin est ): 6.664
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.86E-006
Octanol/air (Koa) model: 1.13E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.72E-005
Mackay model : 0.000149
Octanol/air (Koa) model: 9.06E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.5541 E-12 cm3/molecule-sec
Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.495 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000108 (Junge-Pankow, Mackay avg)
9.06E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 63.1 L/kg (MCI method)
Log Koc: 1.800 (MCI method)
Koc : 456.5 L/kg (Kow method)
Log Koc: 2.659 (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 = 2.010 (BCF = 102.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2858 days (HL = 0.5178 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.139 (BCF = 137.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.139 (BAF = 137.8)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 1.88E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 41.72 hours (1.738 days)
Half-Life from Model Lake : 563.9 hours (23.5 days)
Removal In Wastewater Treatment:
Total removal: 15.05 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.96 percent
Total to Air: 0.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.04 8.99 1000
Water 29.4 360 1000
Soil 69.5 720 1000
Sediment 0.13 3.24e+003 0
Persistence Time: 411 hr