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CAS Num: 091078-92-1
SMILES : CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC
CHEM : BABASSU OIL
MOL FOR: C47 H88 O6
MOL WT : 749.22
------------------------------ 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) = 18.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 706.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 303.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.84E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.18E-014 (Modified Grain method)
Subcooled liquid VP: 1.15E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.53E-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): 1.421e-015
log Kow used: 18.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.4922e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.30E-005 atm-m3/mole (7.40E+000 Pa-m3/mole)
Group Method: 6.74E-006 atm-m3/mole (6.83E-001 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: 6.133E-002 atm-m3/mole (6.214E+003 Pa-m3/mole)
VP: 8.84E-017 mm Hg (source: MPBPVP)
WS: 1.42E-015 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 18.81 (KowWin est)
Log Kaw used: -2.525 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.335
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2387
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8591 (weeks )
Biowin4 (Primary Survey Model) : 4.2609 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3552
Biowin6 (MITI Non-Linear Model): 0.9898
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8345
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): 1.53E-011 Pa (1.15E-013 mm Hg)
Log Koa (Koawin est ): 21.335
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E+005
Octanol/air (Koa) model: 5.31E+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 = 111.6519 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 119.2519 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.150 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.076 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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: 11.574 (MCI method)
Koc : 1.579E+011 L/kg (Kow method)
Log Koc: 11.198 (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) = 1.8044 days (HL = 63.74 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: 18.81 (estimated)
Volatilization from Water:
Henry LC: 6.74E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 240.6 hours (10.02 days)
Half-Life from Model Lake : 2854 hours (118.9 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 0.105 1.1 1000
Water 24.1 360 1000
Soil 75.8 720 1000
Sediment 2.2e-005 3.24e+003 0
Persistence Time: 475 hr