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CAS Number: 101977-26-8
SMILES : CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O
CHEM :
MOL FOR: C15 H21 N1 O6
MOL WT : 311.34
------------------------------ 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) = -0.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 547.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 313.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.82E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.31E-010 (Modified Grain method)
Subcooled liquid VP: 1.73E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.3E-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): 515.3
log Kow used: -0.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 203.11 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.61E-019 atm-m3/mole (7.71E-014 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: 7.807E-016 atm-m3/mole (7.910E-011 Pa-m3/mole)
VP: 9.82E-013 mm Hg (source: MPBPVP)
WS: 515 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.89 (KowWin est)
Log Kaw used: -16.507 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.617
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9712
Biowin2 (Non-Linear Model) : 0.8357
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6294 (days-weeks )
Biowin4 (Primary Survey Model) : 4.5985 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4379
Biowin6 (MITI Non-Linear Model): 0.0456
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0525
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): 2.31E-007 Pa (1.73E-009 mm Hg)
Log Koa (Koawin est ): 15.617
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 13
Octanol/air (Koa) model: 1.02E+003
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 = 278.8585 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.617 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec
Half-Life = 0.011 Days (at 7E11 mol/cm3)
Half-Life = 16.502 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7673 L/kg (MCI method)
Log Koc: 3.885 (MCI method)
Koc : 0.4167 L/kg (Kow method)
Log Koc: -0.380 (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) = -0.3073 days (HL = 0.4928 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9061)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9061)
log Kow used: -0.89 (estimated)
Volatilization from Water:
Henry LC: 7.61E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.358E+015 hours (5.656E+013 days)
Half-Life from Model Lake : 1.481E+016 hours (6.171E+014 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 2.78e-008 0.212 1000
Water 17.6 208 1000
Soil 79.8 416 1000
Sediment 2.57 1.87e+003 0
Persistence Time: 476 hr