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CAS Number: 482-54-2
SMILES : O=C(O)CN(C(C(N(CC(=O)O)CC(=O)O)CCC1)C1)CC(=O)O
CHEM : Glycine, N,N -1,2-cyclohexanediylbis[N-(carboxymethyl)-
MOL FOR: C14 H22 N2 O8
MOL WT : 346.34
------------------------------ 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) = -2.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 606.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 322.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.26E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 3.02E-012 (Modified Grain method)
Subcooled liquid VP: 5.13E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.84E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3821
log Kow used: -2.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 50278 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 : 1.60E-023 atm-m3/mole (1.62E-018 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: 2.695E-018 atm-m3/mole (2.731E-013 Pa-m3/mole)
VP: 2.26E-014 mm Hg (source: MPBPVP)
WS: 3.82E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.15 (KowWin est)
Log Kaw used: -21.184 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.034
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4629
Biowin2 (Non-Linear Model) : 0.0223
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3826 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3143 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5382
Biowin6 (MITI Non-Linear Model): 0.0990
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8637
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.84E-009 Pa (5.13E-011 mm Hg)
Log Koa (Koawin est ): 19.034
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 439
Octanol/air (Koa) model: 2.65E+006
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 = 220.3823 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.582 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 173.8 L/kg (MCI method)
Log Koc: 2.240 (MCI method)
Koc : 0.0146 L/kg (Kow method)
Log Koc: -1.836 (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) = -2.6244 days (HL = 0.002375 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.15 (estimated)
Volatilization from Water:
Henry LC: 1.6E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.81E+019 hours (2.837E+018 days)
Half-Life from Model Lake : 7.429E+020 hours (3.095E+019 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 2.17e-011 1.16 1000
Water 19.5 208 1000
Soil 80.3 416 1000
Sediment 0.138 1.87e+003 0
Persistence Time: 458 hr