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CAS Number: 607724-88-9

SMILES : CCCCCCCCC=CCCCCCCCC(=O)NCCN(CCC(=O)O([Na]))CCOCCC(=O)O([Na])

CHEM :

MOL FOR: C28 H50 N2 O6 Na2

MOL WT : 556.70

------------------------------ 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) = 0.01

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 827.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.11E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 1.48E-018 (Modified Grain method)

Subcooled liquid VP: 5.69E-017 mm Hg (25 deg C, Mod-Grain method)

: 7.58E-015 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 14.71

log Kow used: 0.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.25908 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 : 2.02E-021 atm-m3/mole (2.05E-016 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: 5.527E-022 atm-m3/mole (5.601E-017 Pa-m3/mole)

VP: 1.11E-020 mm Hg (source: MPBPVP)

WS: 14.7 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.01 (KowWin est)

Log Kaw used: -19.083 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.093

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4148

Biowin2 (Non-Linear Model) : 0.0163

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7760 (weeks )

Biowin4 (Primary Survey Model) : 4.0559 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6923

Biowin6 (MITI Non-Linear Model): 0.3675

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6629

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): 7.59E-015 Pa (5.69E-017 mm Hg)

Log Koa (Koawin est ): 19.093

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.95E+008

Octanol/air (Koa) model: 3.04E+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 = 221.4382 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 229.0382 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.580 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.560 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

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 : 2.1E+005 L/kg (MCI method)

Log Koc: 5.322 (MCI method)

Koc : 0.9544 L/kg (Kow method)

Log Koc: -0.020 (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 = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7362 days (HL = 0.01836 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.089 (BCF = 12.28)

Log BAF Arnot-Gobas method (upper trophic) = 1.089 (BAF = 12.28)

log Kow used: 5.27 (estimated)

Volatilization from Water:

Henry LC: 2.02E-021 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.839E+017 hours (2.849E+016 days)

Half-Life from Model Lake : 7.46E+018 hours (3.108E+017 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.00113 0.749 1000

Water 7.78 360 1000

Soil 55.5 720 1000

Sediment 36.8 3.24e+003 0

Persistence Time: 1.17e+003 hr

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