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CAS Number: 928765-97-3
SMILES : c1cc(c(cc1C=CC(=O)NCCc2cnc3c2cc(cc3)O)O)O
CHEM :
MOL FOR: C19 H18 N2 O4
MOL WT : 338.37
------------------------------ 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) = 2.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 615.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 266.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.47E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 5.96E-014 (Modified Grain method)
Subcooled liquid VP: 2E-013 mm Hg (25 deg C, Mod-Grain method)
: 2.67E-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): 438.6
log Kow used: 2.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 772.56 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 : 1.15E-026 atm-m3/mole (1.17E-021 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: 4.538E-019 atm-m3/mole (4.598E-014 Pa-m3/mole)
VP: 4.47E-016 mm Hg (source: MPBPVP)
WS: 439 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.11 (KowWin est)
Log Kaw used: -24.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.438
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1987
Biowin2 (Non-Linear Model) : 0.9852
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4915 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6155 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0884
Biowin6 (MITI Non-Linear Model): 0.0244
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4005
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): 2.67E-011 Pa (2E-013 mm Hg)
Log Koa (Koawin est ): 26.438
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E+005
Octanol/air (Koa) model: 6.73E+013
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 = 253.0895 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 255.7495 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.502 Hrs (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 = 13.097 Hrs (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 : 2.178E+005 L/kg (MCI method)
Log Koc: 5.338 (MCI method)
Koc : 369.1 L/kg (Kow method)
Log Koc: 2.567 (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 = 1.058 (BCF = 11.42 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8479 days (HL = 0.001419 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.448 (BCF = 2.805)
Log BAF Arnot-Gobas method (upper trophic) = 0.448 (BAF = 2.805)
log Kow used: 2.11 (estimated)
Volatilization from Water:
Henry LC: 1.15E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.365E+022 hours (3.902E+021 days)
Half-Life from Model Lake : 1.022E+024 hours (4.257E+022 days)
Removal In Wastewater Treatment:
Total removal: 2.36 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.26 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 4.21e-013 0.976 1000
Water 4.28 900 1000
Soil 53.8 1.8e+003 1000
Sediment 41.9 8.1e+003 0
Persistence Time: 3.06e+003 hr