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CAS Number: 100403-19-8
SMILES : O=C(NC(C(O)C=CCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C36 H71 N1 O3
MOL WT : 565.97
------------------------------ 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) = 13.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 689.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 300.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.32E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 4.42E-018 (Modified Grain method)
Subcooled liquid VP: 3.99E-017 mm Hg (25 deg C, Mod-Grain method)
: 5.33E-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): 1.111e-009
log Kow used: 13.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6597e-007 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 : 3.32E-010 atm-m3/mole (3.36E-005 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: 2.225E-011 atm-m3/mole (2.255E-006 Pa-m3/mole)
VP: 3.32E-020 mm Hg (source: MPBPVP)
WS: 1.11E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.33 (KowWin est)
Log Kaw used: -7.867 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.197
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2226
Biowin2 (Non-Linear Model) : 0.9730
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8109 (weeks )
Biowin4 (Primary Survey Model) : 4.0336 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8222
Biowin6 (MITI Non-Linear Model): 0.8073
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0141
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): 5.32E-015 Pa (3.99E-017 mm Hg)
Log Koa (Koawin est ): 21.197
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.64E+008
Octanol/air (Koa) model: 3.86E+008
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 = 128.2093 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 135.8093 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.001 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.945 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 : 9.276E+006 L/kg (MCI method)
Log Koc: 6.967 (MCI method)
Koc : 2.817E+007 L/kg (Kow method)
Log Koc: 7.450 (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 = 1.023 (BCF = 10.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4648 days (HL = 29.16 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8956)
Log BAF Arnot-Gobas method (upper trophic) = 0.441 (BAF = 2.762)
log Kow used: 13.33 (estimated)
Volatilization from Water:
Henry LC: 3.32E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.195E+006 hours (1.748E+005 days)
Half-Life from Model Lake : 4.577E+007 hours (1.907E+006 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0985 1.03 1000
Water 24.1 360 1000
Soil 75.8 720 1000
Sediment 0.00619 3.24e+003 0
Persistence Time: 474 hr