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CAS Number: 106-11-6
SMILES : O=C(OCCOCCO)CCCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, 2-(2-hydroxyethoxy)ethyl ester
MOL FOR: C22 H44 O4
MOL WT : 372.59
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 6.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 439.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 158.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.45E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 7.26E-008 (Modified Grain method)
Subcooled liquid VP: 1.27E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.69E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01591
log Kow used: 6.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.016232 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-008 atm-m3/mole (1.25E-003 Pa-m3/mole)
Group Method: 9.74E-010 atm-m3/mole (9.87E-005 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: 1.679E-008 atm-m3/mole (1.702E-003 Pa-m3/mole)
VP: 5.45E-010 mm Hg (source: MPBPVP)
WS: 0.0159 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.98 (KowWin est)
Log Kaw used: -6.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.279
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6641
Biowin2 (Non-Linear Model) : 0.7908
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9656 (weeks )
Biowin4 (Primary Survey Model) : 3.9279 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0987
Biowin6 (MITI Non-Linear Model): 0.9764
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0059
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): 1.69E-006 Pa (1.27E-008 mm Hg)
Log Koa (Koawin est ): 13.279
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77
Octanol/air (Koa) model: 4.67
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.985
Mackay model : 0.993
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.4695 E-12 cm3/molecule-sec
Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.095 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.989 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6168 L/kg (MCI method)
Log Koc: 3.790 (MCI method)
Koc : 1.653E+004 L/kg (Kow method)
Log Koc: 4.218 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.204E-002 L/mol-sec
Kb Half-Life at pH 8: 129.295 days
Kb Half-Life at pH 7: 3.540 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.900 (BCF = 794 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4288 days (HL = 0.3725 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.722 (BCF = 52.69)
Log BAF Arnot-Gobas method (upper trophic) = 1.746 (BAF = 55.75)
log Kow used: 6.98 (estimated)
Volatilization from Water:
Henry LC: 9.74E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.16E+006 hours (4.835E+004 days)
Half-Life from Model Lake : 1.266E+007 hours (5.274E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.84 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.06 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 0.312 6.19 1000
Water 20 360 1000
Soil 77.1 720 1000
Sediment 2.55 3.24e+003 0
Persistence Time: 583 hr