SMILES : CCCCCCCCCCCC(=O)(OCC(OC(=O)(CCCCCCCCCCC))COC(=O)(CCCCCCCCCCCCC))
CHEM : Coconut oil
CAS NUM: 008001-31-8
MOL FOR: C41 H78 O6
MOL WT : 667.08
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 16.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 632.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 256.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.99E-014 (Modified Grain method)
Subcooled liquid VP: 1.01E-011 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.079e-012
log Kow used: 16.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.6708e-007 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.52E-005 atm-m3/mole
Group Method: 3.22E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.432E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.08 (KowWin est)
Log Kaw used: -3.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.287
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2778
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0407 (weeks )
Biowin4 (Primary Survey Model) : 4.3794 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3895
Biowin6 (MITI Non-Linear Model): 0.9943
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8775
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): 1.35E-009 Pa (1.01E-011 mm Hg)
Log Koa (Koawin est ): 19.287
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E+003
Octanol/air (Koa) model: 4.75E+006
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 = 50.1282 E-12 cm3/molecule-sec
Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.560 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1E+010
Log Koc: 10.250
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.455E-001 L/mol-sec
Kb Half-Life at pH 8: 55.135 days
Kb Half-Life at pH 7: 1.510 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 16.08 (estimated)
Volatilization from Water:
Henry LC: 3.22E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 712 hours (29.67 days)
Half-Life from Model Lake : 5368 hours (223.7 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.145 5.12 1000
Water 3.61 360 1000
Soil 30.5 720 1000
Sediment 65.7 3.24e+003 0
Persistence Time: 1.31e+003 hr