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CAS Number: 99615-94-8
SMILES : COc1c(ccc(c1)C2C3c4c(O2)ccc5c4c(cn5)CCNC3(=O))O
CHEM :
MOL FOR: C20 H18 N2 O4
MOL WT : 350.38
------------------------------ 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) = 2.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 593.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 256.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.57E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 3.43E-012 (Modified Grain method)
Subcooled liquid VP: 8.63E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.659
log Kow used: 2.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 78.032 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Amides
Phenol Amines
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.06E-021 atm-m3/mole (2.08E-016 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: 1.368E-015 atm-m3/mole (1.386E-010 Pa-m3/mole)
VP: 2.57E-014 mm Hg (source: MPBPVP)
WS: 8.66 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.04 (KowWin est)
Log Kaw used: -19.075 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.115
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2799
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1611 (months )
Biowin4 (Primary Survey Model) : 3.6045 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2453
Biowin6 (MITI Non-Linear Model): 0.1004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2373
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): 1.15E-009 Pa (8.63E-012 mm Hg)
Log Koa (Koawin est ): 21.115
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.61E+003
Octanol/air (Koa) model: 3.2E+008
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 = 278.1337 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.689 Min
Ozone Reaction:
No Ozone Reaction Estimation
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 : 3.228E+004 L/kg (MCI method)
Log Koc: 4.509 (MCI method)
Koc : 202.6 L/kg (Kow method)
Log Koc: 2.307 (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 = 1.013 (BCF = 10.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2050 days (HL = 0.006238 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.424 (BCF = 2.652)
Log BAF Arnot-Gobas method (upper trophic) = 0.424 (BAF = 2.652)
log Kow used: 2.04 (estimated)
Volatilization from Water:
Henry LC: 2.06E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.32E+017 hours (2.217E+016 days)
Half-Life from Model Lake : 5.804E+018 hours (2.418E+017 days)
Removal In Wastewater Treatment:
Total removal: 2.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.19 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 1.49e-009 0.923 1000
Water 6.54 1.44e+003 1000
Soil 77.5 2.88e+003 1000
Sediment 15.9 1.3e+004 0
Persistence Time: 3.39e+003 hr