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CAS Number: 124753-97-5
SMILES : O=C(NC(C(O)C=CCCCCCCCCCCCCC)CO)CCCCC
CHEM :
MOL FOR: C24 H47 N1 O3
MOL WT : 397.65
------------------------------ 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) = 7.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 549.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 235.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.14E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.08E-012 (Modified Grain method)
Subcooled liquid VP: 1.53E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.04E-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): 0.001415
log Kow used: 7.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.24331 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-011 atm-m3/mole (1.12E-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: 3.010E-012 atm-m3/mole (3.050E-007 Pa-m3/mole)
VP: 8.14E-015 mm Hg (source: MPBPVP)
WS: 0.00142 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.44 (KowWin est)
Log Kaw used: -9.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.783
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3027
Biowin2 (Non-Linear Model) : 0.9975
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1828 (weeks )
Biowin4 (Primary Survey Model) : 4.2765 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7300
Biowin6 (MITI Non-Linear Model): 0.7573
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2978
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): 2.04E-010 Pa (1.53E-012 mm Hg)
Log Koa (Koawin est ): 16.783
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E+004
Octanol/air (Koa) model: 1.49E+004
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 = 111.2527 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 118.8527 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.154 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.080 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 : 6912 L/kg (MCI method)
Log Koc: 3.840 (MCI method)
Koc : 1.556E+004 L/kg (Kow method)
Log Koc: 4.192 (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 = 3.314 (BCF = 2061 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2050 days (HL = 0.6237 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.598 (BCF = 39.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.723 (BAF = 52.88)
log Kow used: 7.44 (estimated)
Volatilization from Water:
Henry LC: 1.11E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.052E+008 hours (4.383E+006 days)
Half-Life from Model Lake : 1.147E+009 hours (4.781E+007 days)
Removal In Wastewater Treatment:
Total removal: 93.97 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.19 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 0.103 1.1 1000
Water 23.5 360 1000
Soil 74.3 720 1000
Sediment 2.08 3.24e+003 0
Persistence Time: 484 hr