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CAS Number: 1935-18-8
SMILES : CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)CN(H)(C)(C)C
CHEM :
MOL FOR: C23 H47 N1 O4
MOL WT : 401.64
------------------------------ 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) = 5.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 619.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 268.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.66E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 6.21E-012 (Modified Grain method)
Subcooled liquid VP: 2.21E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.95E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3295
log Kow used: 5.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0015983 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.34E-019 atm-m3/mole (4.40E-014 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: 7.474E-014 atm-m3/mole (7.573E-009 Pa-m3/mole)
VP: 4.66E-014 mm Hg (source: MPBPVP)
WS: 0.33 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.10 (KowWin est)
Log Kaw used: -16.751 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.851
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9116
Biowin2 (Non-Linear Model) : 0.9796
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1148 (weeks )
Biowin4 (Primary Survey Model) : 4.1519 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7745
Biowin6 (MITI Non-Linear Model): 0.8343
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3710
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): 2.95E-009 Pa (2.21E-011 mm Hg)
Log Koa (Koawin est ): 21.851
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.02E+003
Octanol/air (Koa) model: 1.74E+009
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 = 39.1849 E-12 cm3/molecule-sec
Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.276 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 5373 L/kg (MCI method)
Log Koc: 3.730 (MCI method)
Koc : 666.7 L/kg (Kow method)
Log Koc: 2.824 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec
Kb Half-Life at pH 8: 1.026 years
Kb Half-Life at pH 7: 10.259 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1703 days (HL = 0.6756 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.438 (BCF = 273.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.439 (BAF = 274.8)
log Kow used: 5.10 (estimated)
Volatilization from Water:
Henry LC: 4.34E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.704E+015 hours (1.127E+014 days)
Half-Life from Model Lake : 2.949E+016 hours (1.229E+015 days)
Removal In Wastewater Treatment:
Total removal: 80.63 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 79.94 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 5.56e-007 6.55 1000
Water 15.5 360 1000
Soil 82 720 1000
Sediment 2.54 3.24e+003 0
Persistence Time: 801 hr