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CAS Number: 86680-34-4
SMILES : CN1c2c(cccc2O)C(=O)c3c1c(c(c(c3O)OC)OC)OC
CHEM :
MOL FOR: C17 H17 N1 O6
MOL WT : 331.33
------------------------------ 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) = 0.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 485.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.95E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.6E-009 (Modified Grain method)
Subcooled liquid VP: 1.59E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.12E-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): 95.59
log Kow used: 0.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.76985 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.94E-017 atm-m3/mole (1.01E-011 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: 8.893E-014 atm-m3/mole (9.011E-009 Pa-m3/mole)
VP: 1.95E-011 mm Hg (source: MPBPVP)
WS: 95.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.95 (KowWin est)
Log Kaw used: -14.391 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.341
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0187
Biowin2 (Non-Linear Model) : 0.9851
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1281 (months )
Biowin4 (Primary Survey Model) : 3.3702 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4998
Biowin6 (MITI Non-Linear Model): 0.1594
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5397
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): 2.12E-007 Pa (1.59E-009 mm Hg)
Log Koa (Koawin est ): 15.341
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 14.2
Octanol/air (Koa) model: 538
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 204.0336 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.629 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 438.5 L/kg (MCI method)
Log Koc: 2.642 (MCI method)
Koc : 106.3 L/kg (Kow method)
Log Koc: 2.027 (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) = -3.5866 days (HL = 0.000259 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.023 (BCF = 1.055)
Log BAF Arnot-Gobas method (upper trophic) = 0.023 (BAF = 1.055)
log Kow used: 0.95 (estimated)
Volatilization from Water:
Henry LC: 9.94E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.072E+013 hours (4.467E+011 days)
Half-Life from Model Lake : 1.17E+014 hours (4.873E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 3.81e-007 1.26 1000
Water 10.6 1.44e+003 1000
Soil 89.1 2.88e+003 1000
Sediment 0.284 1.3e+004 0
Persistence Time: 2.69e+003 hr