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CAS Number: 875915-78-9
SMILES : Cc1c(scc1)C(=O)NC(C)(C)C(=O)c2c(cc(cc2)OC(C)C)C
CHEM :
MOL FOR: C20 H25 N1 O3 S1
MOL WT : 359.49
------------------------------ 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) = 5.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 504.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.98E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.64E-008 (Modified Grain method)
Subcooled liquid VP: 2.08E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.77E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.09277
log Kow used: 5.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.544 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiophenes
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.57E-012 atm-m3/mole (1.59E-007 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: 1.010E-009 atm-m3/mole (1.023E-004 Pa-m3/mole)
VP: 1.98E-010 mm Hg (source: MPBPVP)
WS: 0.0928 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.58 (KowWin est)
Log Kaw used: -10.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.773
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8507
Biowin2 (Non-Linear Model) : 0.8608
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9081 (months )
Biowin4 (Primary Survey Model) : 3.2989 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2249
Biowin6 (MITI Non-Linear Model): 0.0385
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9847
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.77E-006 Pa (2.08E-008 mm Hg)
Log Koa (Koawin est ): 15.773
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08
Octanol/air (Koa) model: 1.46E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.975
Mackay model : 0.989
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.8561 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.382 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.982 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1068 L/kg (MCI method)
Log Koc: 3.029 (MCI method)
Koc : 1.028E+004 L/kg (Kow method)
Log Koc: 4.012 (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 = 2.765 (BCF = 582.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3683 days (HL = 0.4283 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.227 (BCF = 168.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.228 (BAF = 169.2)
log Kow used: 5.58 (estimated)
Volatilization from Water:
Henry LC: 1.57E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.071E+008 hours (2.946E+007 days)
Half-Life from Model Lake : 7.713E+009 hours (3.214E+008 days)
Removal In Wastewater Treatment:
Total removal: 89.21 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.46 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000464 2.76 1000
Water 9.4 1.44e+003 1000
Soil 90 2.88e+003 1000
Sediment 0.642 1.3e+004 0
Persistence Time: 2.8e+003 hr