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CAS Number: 1225570-30-8
SMILES : CC(C)(C)c1cc2c(cc1)C=C(CO2)C(=O)NCc3cc(c(cc3)NS(=O)(=O)C)F
CHEM :
MOL FOR: C22 H25 F1 N2 O4 S1
MOL WT : 432.51
------------------------------ 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) = 4.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 594.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 256.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.1E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 4.13E-011 (Modified Grain method)
Subcooled liquid VP: 1.04E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.39E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3886
log Kow used: 4.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.2324 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.40E-016 atm-m3/mole (9.52E-011 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: 4.540E-013 atm-m3/mole (4.600E-008 Pa-m3/mole)
VP: 3.1E-013 mm Hg (source: MPBPVP)
WS: 0.389 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.33 (KowWin est)
Log Kaw used: -13.415 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.745
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1102
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5120 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.3663 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1466
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9797
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): 1.39E-008 Pa (1.04E-010 mm Hg)
Log Koa (Koawin est ): 17.745
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 216
Octanol/air (Koa) model: 1.36E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.0875 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.177 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.308E+004 L/kg (MCI method)
Log Koc: 4.117 (MCI method)
Koc : 3093 L/kg (Kow method)
Log Koc: 3.490 (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 = 2.521 (BCF = 331.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0754 days (HL = 1.19 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.610 (BCF = 407.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.611 (BAF = 408.5)
log Kow used: 4.33 (estimated)
Volatilization from Water:
Henry LC: 9.4E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.295E+012 hours (5.397E+010 days)
Half-Life from Model Lake : 1.413E+013 hours (5.888E+011 days)
Removal In Wastewater Treatment:
Total removal: 46.89 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 46.44 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 2.22e-005 1.09 1000
Water 3.58 4.32e+003 1000
Soil 90.9 8.64e+003 1000
Sediment 5.5 3.89e+004 0
Persistence Time: 8.57e+003 hr