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CAS Num: 008007-12-3
SMILES : CCCCCCCCCCCCCC(=O)(OCC(OC(=O)(CCCCCCCCCCCCC))COC(=O)(CCCCCCCCCCCCC))
CHEM : Fats, nutmeg butter
MOL FOR: C45 H86 O6
MOL WT : 723.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 18.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 679.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 287.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.32E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 9.76E-014 (Modified Grain method)
Subcooled liquid VP: 5.98E-013 mm Hg (25 deg C, Mod-Grain method)
: 7.97E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.596e-015
log Kow used: 18.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.2318e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.71E-005 atm-m3/mole (4.77E+000 Pa-m3/mole)
Group Method: 1.28E-005 atm-m3/mole (1.30E+000 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: 7.259E-002 atm-m3/mole (7.355E+003 Pa-m3/mole)
VP: 7.32E-016 mm Hg (source: MPBPVP)
WS: 9.6E-015 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 18.04 (KowWin est)
Log Kaw used: -2.715 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.755
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2511
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9167 (weeks )
Biowin4 (Primary Survey Model) : 4.2984 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.4202
Biowin6 (MITI Non-Linear Model): 0.9949
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9815
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): 7.97E-011 Pa (5.98E-013 mm Hg)
Log Koa (Koawin est ): 20.755
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.76E+004
Octanol/air (Koa) model: 1.4E+008
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 = 55.7804 E-12 cm3/molecule-sec
Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.301 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 : 1E+010 L/kg (MCI method)
Log Koc: 11.053 (MCI method)
Koc : 5.921E+010 L/kg (Kow method)
Log Koc: 10.772 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4377 days (HL = 27.4 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: 18.04 (estimated)
Volatilization from Water:
Henry LC: 1.28E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 125.8 hours (5.24 days)
Half-Life from Model Lake : 1597 hours (66.55 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 0.341 4.6 1000
Water 22.6 360 1000
Soil 77.1 720 1000
Sediment 0.000122 3.24e+003 0
Persistence Time: 513 hr