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CAS Number: 31566-31-1
SMILES : OCC(O)COC(=O)CCCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, monoester with 1,2,3-propanetriol
MOL FOR: C21 H42 O4
MOL WT : 358.57
------------------------------ 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) = 6.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 448.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 166.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.27E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.7E-007 (Modified Grain method)
MP (exp database): 57 deg C
Subcooled liquid VP: 2.52E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.36E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0123
log Kow used: 6.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.11638 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.85E-008 atm-m3/mole (3.90E-003 Pa-m3/mole)
Group Method: 1.23E-011 atm-m3/mole (1.24E-006 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: 4.871E-008 atm-m3/mole (4.936E-003 Pa-m3/mole)
VP: 1.27E-009 mm Hg (source: MPBPVP)
WS: 0.0123 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.62 (KowWin est)
Log Kaw used: -5.803 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.423
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1769
Biowin2 (Non-Linear Model) : 0.9977
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1653 (weeks )
Biowin4 (Primary Survey Model) : 4.0873 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1506
Biowin6 (MITI Non-Linear Model): 0.9863
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1781
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): 3.36E-007 Pa (2.52E-009 mm Hg)
Log Koa (Koawin est ): 12.423
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.93
Octanol/air (Koa) model: 0.65
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 0.981
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.8665 E-12 cm3/molecule-sec
Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.390 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.981 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1066 L/kg (MCI method)
Log Koc: 3.028 (MCI method)
Koc : 4993 L/kg (Kow method)
Log Koc: 3.698 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.658 (BCF = 455.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7834 days (HL = 0.1647 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.581 (BCF = 38.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.584 (BAF = 38.34)
log Kow used: 6.62 (estimated)
Volatilization from Water:
Henry LC: 3.85E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.88E+004 hours (1200 days)
Half-Life from Model Lake : 3.143E+005 hours (1.31E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.58 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.80 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 0.436 6.78 1000
Water 22 360 1000
Soil 76.8 720 1000
Sediment 0.682 3.24e+003 0
Persistence Time: 533 hr