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CAS Number: 40716-42-5
SMILES : O=C(N(CCO)CCO)CCCCCCCC=CCC(O)CCCCCC
CHEM : 9-Octadecenamide, 12-hydroxy-N,N-bis(2-hydroxyethyl)-, R-(Z) -
MOL FOR: C22 H43 N1 O4
MOL WT : 385.59
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 536.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 227.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.88E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.05E-012 (Modified Grain method)
Subcooled liquid VP: 1.19E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.59E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.236
log Kow used: 4.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44.921 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.80E-013 atm-m3/mole (3.85E-008 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: 3.235E-015 atm-m3/mole (3.277E-010 Pa-m3/mole)
VP: 7.88E-015 mm Hg (source: MPBPVP)
WS: 1.24 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.08 (KowWin est)
Log Kaw used: -10.809 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.889
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3587
Biowin2 (Non-Linear Model) : 0.9956
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0711 (weeks )
Biowin4 (Primary Survey Model) : 4.1543 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9772
Biowin6 (MITI Non-Linear Model): 0.9289
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3981
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): 1.59E-010 Pa (1.19E-012 mm Hg)
Log Koa (Koawin est ): 14.889
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89E+004
Octanol/air (Koa) model: 190
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 = 119.8148 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 127.4148 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.071 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.007 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 : 2324 L/kg (MCI method)
Log Koc: 3.366 (MCI method)
Koc : 204.9 L/kg (Kow method)
Log Koc: 2.312 (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 = 0.984 (BCF = 9.629 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3554 days (HL = 0.04411 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.285 (BCF = 19.29)
Log BAF Arnot-Gobas method (upper trophic) = 1.285 (BAF = 19.29)
log Kow used: 4.08 (estimated)
Volatilization from Water:
Henry LC: 3.8E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.025E+009 hours (1.261E+008 days)
Half-Life from Model Lake : 3.301E+010 hours (1.375E+009 days)
Removal In Wastewater Treatment:
Total removal: 33.85 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 33.50 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 0.0988 1.06 1000
Water 23.6 360 1000
Soil 74.5 720 1000
Sediment 1.77 3.24e+003 0
Persistence Time: 484 hr