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CAS Number: 958647-10-4
SMILES : COc1ccccc1N2CCSC2=C(C(#N))Sc3c(ccc(c3)C(F)(F)F)F
CHEM :
MOL FOR: C19 H14 F4 N2 O1 S2
MOL WT : 426.45
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 484.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.45E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.13E-007 (Modified Grain method)
Subcooled liquid VP: 6.84E-008 mm Hg (25 deg C, Mod-Grain method)
: 9.12E-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): 0.006181
log Kow used: 6.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.40656 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Nitriles
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-008 atm-m3/mole (1.07E-003 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: 7.671E-008 atm-m3/mole (7.773E-003 Pa-m3/mole)
VP: 8.45E-010 mm Hg (source: MPBPVP)
WS: 0.00618 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.17 (KowWin est)
Log Kaw used: -6.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.533
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5522
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9416 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6955 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2076
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0484
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): 9.12E-006 Pa (6.84E-008 mm Hg)
Log Koa (Koawin est ): 12.533
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.329
Octanol/air (Koa) model: 0.838
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.922
Mackay model : 0.963
Octanol/air (Koa) model: 0.985
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.5535 E-12 cm3/molecule-sec
Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.418 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec
Half-Life = 130.971 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.943 (Junge-Pankow, Mackay avg)
0.985 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.829E+005 L/kg (MCI method)
Log Koc: 5.262 (MCI method)
Koc : 5.258E+004 L/kg (Kow method)
Log Koc: 4.721 (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 = 3.735 (BCF = 5432 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9283 days (HL = 8.478 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.387 (BCF = 2440)
Log BAF Arnot-Gobas method (upper trophic) = 4.094 (BAF = 1.241e+004)
log Kow used: 6.17 (estimated)
Volatilization from Water:
Henry LC: 1.06E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.141E+005 hours (4753 days)
Half-Life from Model Lake : 1.245E+006 hours (5.185E+004 days)
Removal In Wastewater Treatment:
Total removal: 92.76 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.99 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 0.0253 6.82 1000
Water 2.18 4.32e+003 1000
Soil 59.7 8.64e+003 1000
Sediment 38.1 3.89e+004 0
Persistence Time: 8.63e+003 hr