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CAS Number: 1323-42-8
SMILES : O=C(OC(CO)CO)C(O)CCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, hydroxy-, monoester with 1,2,3-propanetriol
MOL FOR: C21 H42 O5
MOL WT : 374.57
------------------------------ 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) = 5.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 484.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.77E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.3E-010 (Modified Grain method)
Subcooled liquid VP: 6.09E-011 mm Hg (25 deg C, Mod-Grain method)
: 8.12E-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): 0.2024
log Kow used: 5.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.9497 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.00E-006 atm-m3/mole (6.08E-001 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: 2.379E-012 atm-m3/mole (2.411E-007 Pa-m3/mole)
VP: 9.77E-013 mm Hg (source: MPBPVP)
WS: 0.202 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.08 (KowWin est)
Log Kaw used: -3.610 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.690
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3280
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2899 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1937 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1641
Biowin6 (MITI Non-Linear Model): 0.9865
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1191
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): 8.12E-009 Pa (6.09E-011 mm Hg)
Log Koa (Koawin est ): 8.690
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 369
Octanol/air (Koa) model: 0.00012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.00953
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.8456 E-12 cm3/molecule-sec
Half-Life = 0.290 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.484 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.00953 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1827 L/kg (MCI method)
Log Koc: 3.262 (MCI method)
Koc : 702.3 L/kg (Kow method)
Log Koc: 2.847 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.057E-001 L/mol-sec
Kb Half-Life at pH 8: 19.773 days
Kb Half-Life at pH 7: 197.734 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.643 (BCF = 43.96 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5742 days (HL = 0.02666 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.095 (BCF = 12.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.095 (BAF = 12.44)
log Kow used: 5.08 (estimated)
Volatilization from Water:
Henry LC: 6E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 190.8 hours (7.951 days)
Half-Life from Model Lake : 2244 hours (93.5 days)
Removal In Wastewater Treatment:
Total removal: 80.10 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 79.36 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.754 6.97 1000
Water 24.1 208 1000
Soil 74.1 416 1000
Sediment 0.962 1.87e+003 0
Persistence Time: 322 hr