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CAS Number: 93919-85-8
SMILES : CCCCCCCCC=CCCCCCCCC(=O)NCCN(CCO)CC(=O)O([Na])
CHEM :
MOL FOR: C24 H45 N2 O4 Na1
MOL WT : 448.63
------------------------------ 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) = 1.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 802.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.33E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 1.11E-021 (Modified Grain method)
Subcooled liquid VP: 4.27E-020 mm Hg (25 deg C, Mod-Grain method)
: 5.69E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 170.3
log Kow used: 1.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.8046 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 : 9.57E-018 atm-m3/mole (9.70E-013 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: 2.887E-026 atm-m3/mole (2.926E-021 Pa-m3/mole)
VP: 8.33E-024 mm Hg (source: MPBPVP)
WS: 170 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.11 (KowWin est)
Log Kaw used: -15.408 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.518
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8892
Biowin2 (Non-Linear Model) : 0.7356
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7702 (weeks )
Biowin4 (Primary Survey Model) : 3.9337 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7787
Biowin6 (MITI Non-Linear Model): 0.6527
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5376
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): 5.69E-018 Pa (4.27E-020 mm Hg)
Log Koa (Koawin est ): 16.518
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.27E+011
Octanol/air (Koa) model: 8.09E+003
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 = 182.5050 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 190.1050 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.703 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.675 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 : 2439 L/kg (MCI method)
Log Koc: 3.387 (MCI method)
Koc : 1.851 L/kg (Kow method)
Log Koc: 0.267 (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) = -1.9923 days (HL = 0.01018 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.826 (BCF = 6.702)
Log BAF Arnot-Gobas method (upper trophic) = 0.826 (BAF = 6.702)
log Kow used: 3.90 (estimated)
Volatilization from Water:
Henry LC: 9.57E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.296E+014 hours (5.399E+012 days)
Half-Life from Model Lake : 1.414E+015 hours (5.89E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.0809 0.845 1000
Water 23.8 360 1000
Soil 74.2 720 1000
Sediment 1.87 3.24e+003 0
Persistence Time: 479 hr