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CAS Number: 51059-65-5
SMILES : CN(C)CCc1cc2c(cc1CC(=O)c3c(c4c(cc3)OCO4)C(=O)O)OCO2
CHEM :
MOL FOR: C21 H21 N1 O7
MOL WT : 399.40
------------------------------ 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) = 2.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 549.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 235.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.03E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07E-009 (Modified Grain method)
Subcooled liquid VP: 1.5E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.01E-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): 32.98
log Kow used: 2.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7814 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Benzodioxoles -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.56E-020 atm-m3/mole (1.58E-015 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: 1.280E-013 atm-m3/mole (1.297E-008 Pa-m3/mole)
VP: 8.03E-012 mm Hg (source: MPBPVP)
WS: 33 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.31 (KowWin est)
Log Kaw used: -18.195 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.505
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1728
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7450 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1404 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7259
Biowin6 (MITI Non-Linear Model): 0.4744
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6515
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): 2E-007 Pa (1.5E-009 mm Hg)
Log Koa (Koawin est ): 20.505
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 15
Octanol/air (Koa) model: 7.85E+007
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 = 146.8964 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.874 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1301 L/kg (MCI method)
Log Koc: 3.114 (MCI method)
Koc : 47.37 L/kg (Kow method)
Log Koc: 1.676 (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) = -1.4972 days (HL = 0.03183 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.865 (BCF = 7.325)
Log BAF Arnot-Gobas method (upper trophic) = 0.865 (BAF = 7.325)
log Kow used: 2.31 (estimated)
Volatilization from Water:
Henry LC: 1.56E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.501E+016 hours (3.125E+015 days)
Half-Life from Model Lake : 8.182E+017 hours (3.409E+016 days)
Removal In Wastewater Treatment:
Total removal: 2.66 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.56 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 2.6e-011 1.75 1000
Water 4.81 4.32e+003 1000
Soil 94.7 8.64e+003 1000
Sediment 0.525 3.89e+004 0
Persistence Time: 7.58e+003 hr