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CAS Number: 2181-76-2
SMILES : C1C(NC(=C(O)O)C=C1C=CN2C(CC3=CC(=O)C(=O)C=C32)C(=O)O)C(=O)O
CHEM :
MOL FOR: C18 H16 N2 O8
MOL WT : 388.34
------------------------------ 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) = -3.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 718.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 338.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.07E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.42E-019 (Modified Grain method)
Subcooled liquid VP: 3.95E-018 mm Hg (25 deg C, Mod-Grain method)
: 5.26E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.458e+004
log Kow used: -3.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12195 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Vinyl/Allyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.32E-026 atm-m3/mole (3.36E-021 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: 1.581E-026 atm-m3/mole (1.602E-021 Pa-m3/mole)
VP: 1.07E-021 mm Hg (source: MPBPVP)
WS: 3.46E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.57 (KowWin est)
Log Kaw used: -23.867 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.297
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9741
Biowin2 (Non-Linear Model) : 0.4758
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1598 (weeks )
Biowin4 (Primary Survey Model) : 4.0728 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2852
Biowin6 (MITI Non-Linear Model): 0.0056
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0488
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): 5.27E-016 Pa (3.95E-018 mm Hg)
Log Koa (Koawin est ): 20.297
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.7E+009
Octanol/air (Koa) model: 4.86E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 352.7238 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 356.5998 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 21.833 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 21.596 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.617499 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 10.705000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 155.426 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 154.156 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.0006175 L/kg (Kow method)
Log Koc: -3.209 (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) = -2.0099 days (HL = 0.009775 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -3.57 (estimated)
Volatilization from Water:
Henry LC: 3.32E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.475E+022 hours (1.448E+021 days)
Half-Life from Model Lake : 3.791E+023 hours (1.58E+022 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 4.68e-007 0.568 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr