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CAS Number: 17388-19-1
SMILES : COc1c(c2cn3(H)c(cc2cc1)c4cc5c(cc4CC3)OCO5)O
CHEM :
MOL FOR: C19 H17 N1 O4
MOL WT : 323.35
------------------------------ 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) = 1.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 492.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 209.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.43E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 8.58E-009 (Modified Grain method)
Subcooled liquid VP: 5.77E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.69E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 21.06
log Kow used: 1.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.11926 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.93E-021 atm-m3/mole (3.98E-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: 1.299E-012 atm-m3/mole (1.316E-007 Pa-m3/mole)
VP: 6.43E-011 mm Hg (source: MPBPVP)
WS: 21.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.78 (KowWin est)
Log Kaw used: -18.794 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.574
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1598
Biowin2 (Non-Linear Model) : 0.9987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2918 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5837 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4336
Biowin6 (MITI Non-Linear Model): 0.2203
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4369
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): 7.69E-007 Pa (5.77E-009 mm Hg)
Log Koa (Koawin est ): 20.574
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.9
Octanol/air (Koa) model: 9.2E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 155.1518 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.827 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.844E+005 L/kg (MCI method)
Log Koc: 5.266 (MCI method)
Koc : 154.3 L/kg (Kow method)
Log Koc: 2.188 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2221 days (HL = 0.005997 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.265 (BCF = 1.841)
Log BAF Arnot-Gobas method (upper trophic) = 0.265 (BAF = 1.841)
log Kow used: 1.78 (estimated)
Volatilization from Water:
Henry LC: 3.93E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.679E+017 hours (1.116E+016 days)
Half-Life from Model Lake : 2.922E+018 hours (1.218E+017 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 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 3.85e-012 1.65 1000
Water 4.62 900 1000
Soil 55.5 1.8e+003 1000
Sediment 39.9 8.1e+003 0
Persistence Time: 2.96e+003 hr