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CAS Number: 160927-87-7
SMILES : CN1c2cc(cc(c2C(=O)c3c1c4c(cc3)OCO4)O)OC
CHEM :
MOL FOR: C16 H13 N1 O5
MOL WT : 299.29
------------------------------ 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) = 2.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 449.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.63E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.18E-007 (Modified Grain method)
Subcooled liquid VP: 8.51E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.13E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.03
log Kow used: 2.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.6645 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.17E-013 atm-m3/mole (3.21E-008 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: 6.400E-011 atm-m3/mole (6.485E-006 Pa-m3/mole)
VP: 1.63E-009 mm Hg (source: MPBPVP)
WS: 10 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.32 (KowWin est)
Log Kaw used: -10.887 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.207
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9182
Biowin2 (Non-Linear Model) : 0.9767
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1425 (months )
Biowin4 (Primary Survey Model) : 3.3768 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5580
Biowin6 (MITI Non-Linear Model): 0.2874
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6768
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): 1.13E-005 Pa (8.51E-008 mm Hg)
Log Koa (Koawin est ): 13.207
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.264
Octanol/air (Koa) model: 3.95
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.905
Mackay model : 0.955
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 204.4222 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.628 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.93 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 195.4 L/kg (MCI method)
Log Koc: 2.291 (MCI method)
Koc : 414.6 L/kg (Kow method)
Log Koc: 2.618 (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 = 0.613 (BCF = 4.104 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6040 days (HL = 0.002489 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.516 (BCF = 3.284)
Log BAF Arnot-Gobas method (upper trophic) = 0.516 (BAF = 3.284)
log Kow used: 2.32 (estimated)
Volatilization from Water:
Henry LC: 3.17E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.195E+009 hours (1.331E+008 days)
Half-Life from Model Lake : 3.486E+010 hours (1.452E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.68 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.58 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 2.45e-005 1.26 1000
Water 12.8 1.44e+003 1000
Soil 87 2.88e+003 1000
Sediment 0.157 1.3e+004 0
Persistence Time: 2.5e+003 hr