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CAS Number: 17105-15-6
SMILES : C(CCNC(=O)CCC(C(=O)O)N)CC(C(=O)O)N
CHEM :
MOL FOR: C11 H21 N3 O5
MOL WT : 275.31
------------------------------ 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) = -4.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 548.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 314.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.73E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.16E-010 (Modified Grain method)
Subcooled liquid VP: 1.55E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.06E-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): 1.177e+005
log Kow used: -4.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.13E-023 atm-m3/mole (3.17E-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: 2.687E-018 atm-m3/mole (2.722E-013 Pa-m3/mole)
VP: 8.73E-013 mm Hg (source: MPBPVP)
WS: 1.18E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -4.94 (KowWin est)
Log Kaw used: -20.893 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.953
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2797
Biowin2 (Non-Linear Model) : 0.9950
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3147 (days-weeks )
Biowin4 (Primary Survey Model) : 4.5137 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6438
Biowin6 (MITI Non-Linear Model): 0.3873
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8206
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): 2.07E-007 Pa (1.55E-009 mm Hg)
Log Koa (Koawin est ): 15.953
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 14.5
Octanol/air (Koa) model: 2.2E+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 = 96.1188 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.335 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 : 82.77 L/kg (MCI method)
Log Koc: 1.918 (MCI method)
Koc : 0.00226 L/kg (Kow method)
Log Koc: -2.646 (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) = -3.0199 days (HL = 0.0009553 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: -4.94 (estimated)
Volatilization from Water:
Henry LC: 3.13E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.104E+019 hours (1.293E+018 days)
Half-Life from Model Lake : 3.386E+020 hours (1.411E+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 1.35e-012 2.67 1000
Water 20.8 208 1000
Soil 79.1 416 1000
Sediment 0.0941 1.87e+003 0
Persistence Time: 451 hr