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CAS Number: 193224-22-5
SMILES : COc1c(ccc(c1)C=CC(=O)NCCc2cnc3c2cc(cc3)O)O
CHEM :
MOL FOR: C20 H20 N2 O4
MOL WT : 352.39
------------------------------ 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) = 2.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 604.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 261.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.51E-013 (Modified Grain method)
Subcooled liquid VP: 4.38E-013 mm Hg (25 deg C, Mod-Grain method)
: 5.84E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 198.1
log Kow used: 2.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 605.72 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides
Phenols, Poly
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.54E-024 atm-m3/mole (6.63E-019 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: 2.645E-018 atm-m3/mole (2.680E-013 Pa-m3/mole)
VP: 1.13E-015 mm Hg (source: MPBPVP)
WS: 198 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.41 (KowWin est)
Log Kaw used: -21.573 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.983
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2081
Biowin2 (Non-Linear Model) : 0.9952
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3460 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6327 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1781
Biowin6 (MITI Non-Linear Model): 0.0377
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3828
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): 5.84E-011 Pa (4.38E-013 mm Hg)
Log Koa (Koawin est ): 23.983
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.14E+004
Octanol/air (Koa) model: 2.36E+011
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 = 259.3117 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 261.9717 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 29.698 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 29.397 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 1.087E+005 L/kg (MCI method)
Log Koc: 5.036 (MCI method)
Koc : 419 L/kg (Kow method)
Log Koc: 2.622 (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 = 1.259 (BCF = 18.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1416 days (HL = 0.007218 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.541 (BCF = 3.479)
Log BAF Arnot-Gobas method (upper trophic) = 0.541 (BAF = 3.479)
log Kow used: 2.41 (estimated)
Volatilization from Water:
Henry LC: 6.54E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.681E+020 hours (7.002E+018 days)
Half-Life from Model Lake : 1.833E+021 hours (7.639E+019 days)
Removal In Wastewater Treatment:
Total removal: 2.86 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.76 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 1.22e-010 0.954 1000
Water 5.83 900 1000
Soil 61.6 1.8e+003 1000
Sediment 32.5 8.1e+003 0
Persistence Time: 2.67e+003 hr