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CAS Number: 5890-28-8
SMILES : CN1CCc2cc3c(c4c2C1Cc5cc(c(cc54)OC)O)OCO3
CHEM :
MOL FOR: C19 H19 N1 O4
MOL WT : 325.37
------------------------------ 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) = 3.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 467.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.21E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.62E-008 (Modified Grain method)
Subcooled liquid VP: 2.75E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.67E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.09
log Kow used: 3.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.4211 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Phenols
Benzodioxoles
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.94E-016 atm-m3/mole (2.98E-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: 1.279E-011 atm-m3/mole (1.296E-006 Pa-m3/mole)
VP: 4.21E-010 mm Hg (source: MPBPVP)
WS: 14.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.15 (KowWin est)
Log Kaw used: -13.920 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.070
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0083
Biowin2 (Non-Linear Model) : 0.9931
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9577 (months )
Biowin4 (Primary Survey Model) : 3.2243 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2530
Biowin6 (MITI Non-Linear Model): 0.0859
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5200
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): 3.67E-006 Pa (2.75E-008 mm Hg)
Log Koa (Koawin est ): 17.070
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.818
Octanol/air (Koa) model: 2.88E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.967
Mackay model : 0.985
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 253.3981 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.507 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.976 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.889E+004 L/kg (MCI method)
Log Koc: 4.590 (MCI method)
Koc : 760 L/kg (Kow method)
Log Koc: 2.881 (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 = 1.744 (BCF = 55.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.7538 days (HL = 0.0001763 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.795 (BCF = 6.234)
Log BAF Arnot-Gobas method (upper trophic) = 0.795 (BAF = 6.234)
log Kow used: 3.15 (estimated)
Volatilization from Water:
Henry LC: 2.94E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.592E+012 hours (1.497E+011 days)
Half-Life from Model Lake : 3.919E+013 hours (1.633E+012 days)
Removal In Wastewater Treatment:
Total removal: 7.19 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.05 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 4.98e-008 1.01 1000
Water 6.24 1.44e+003 1000
Soil 75.6 2.88e+003 1000
Sediment 18.2 1.3e+004 0
Persistence Time: 3.48e+003 hr