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CAS Number: 8045-34-9
SMILES : CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
CHEM : Octadecanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol
MOL FOR: C23 H46 O5
MOL WT : 402.62
------------------------------ 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) = 7.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 514.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 209.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.18E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 9.57E-012 (Modified Grain method)
Subcooled liquid VP: 6.58E-012 mm Hg (25 deg C, Mod-Grain method)
: 8.78E-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): 0.002569
log Kow used: 7.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.39317 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.48E-009 atm-m3/mole (2.51E-004 Pa-m3/mole)
Group Method: 2.03E-016 atm-m3/mole (2.06E-011 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.481E-011 atm-m3/mole (1.500E-006 Pa-m3/mole)
VP: 7.18E-014 mm Hg (source: MPBPVP)
WS: 0.00257 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.10 (KowWin est)
Log Kaw used: -6.994 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.094
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1307
Biowin2 (Non-Linear Model) : 0.9922
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0158 (weeks )
Biowin4 (Primary Survey Model) : 3.9998 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3978
Biowin6 (MITI Non-Linear Model): 0.9954
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1945
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): 8.77E-010 Pa (6.58E-012 mm Hg)
Log Koa (Koawin est ): 14.094
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.42E+003
Octanol/air (Koa) model: 30.5
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 = 35.7756 E-12 cm3/molecule-sec
Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.588 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 : 5966 L/kg (MCI method)
Log Koc: 3.776 (MCI method)
Koc : 9201 L/kg (Kow method)
Log Koc: 3.964 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.421E-003 L/mol-sec
Kb Half-Life at pH 8: 2.331 years
Kb Half-Life at pH 7: 23.313 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.480 (BCF = 3023 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8693 days (HL = 0.1351 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.220 (BCF = 16.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.223 (BAF = 16.73)
log Kow used: 7.10 (estimated)
Volatilization from Water:
Henry LC: 2.48E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.737E+005 hours (1.974E+004 days)
Half-Life from Model Lake : 5.168E+006 hours (2.153E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.88 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.11 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 0.448 7.18 1000
Water 21.2 360 1000
Soil 76 720 1000
Sediment 2.38 3.24e+003 0
Persistence Time: 545 hr