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CAS Number: 34359-86-9
SMILES : CCCCCCCCCCCCN(CC(=O)O([Na]))CC(=O)O([Na])
CHEM :
MOL FOR: C16 H29 N1 O4 Na2
MOL WT : 345.39
------------------------------ 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) = -1.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 576.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 248.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.5E-010 (Modified Grain method)
Subcooled liquid VP: 3E-010 mm Hg (25 deg C, Mod-Grain method)
: 4.01E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39.887 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 : 1.83E-011 atm-m3/mole (1.85E-006 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: 5.135E-019 atm-m3/mole (5.203E-014 Pa-m3/mole)
VP: 1.13E-012 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.90 (KowWin est)
Log Kaw used: -9.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.226
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6526
Biowin2 (Non-Linear Model) : 0.4098
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3058 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1651 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7357
Biowin6 (MITI Non-Linear Model): 0.7019
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0753
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): 4E-008 Pa (3E-010 mm Hg)
Log Koa (Koawin est ): 7.226
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 75
Octanol/air (Koa) model: 4.13E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.00033
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.1030 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.336 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.00033 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3800 L/kg (MCI method)
Log Koc: 3.580 (MCI method)
Koc : 0.1095 L/kg (Kow method)
Log Koc: -0.961 (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) = -1.8932 days (HL = 0.01279 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.616 (BCF = 4.127)
Log BAF Arnot-Gobas method (upper trophic) = 0.616 (BAF = 4.127)
log Kow used: 2.34 (estimated)
Volatilization from Water:
Henry LC: 1.83E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.946E+007 hours (2.477E+006 days)
Half-Life from Model Lake : 6.486E+008 hours (2.703E+007 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 0.323 2.67 1000
Water 24.6 208 1000
Soil 73.1 416 1000
Sediment 1.88 1.87e+003 0
Persistence Time: 316 hr