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CAS Number: 67784-83-2
SMILES : CCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCC
CHEM : Fatty acids, coco, esters with propylene glycol
MOL FOR: C27 H52 O4
MOL WT : 440.71
------------------------------ 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) = 10.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 444.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.31E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.08E-005 (Modified Grain method)
Subcooled liquid VP: 6.83E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.11E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.385e-006
log Kow used: 10.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8842e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.13E-004 atm-m3/mole (2.15E+001 Pa-m3/mole)
Group Method: 1.38E-004 atm-m3/mole (1.39E+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: 9.672E-002 atm-m3/mole (9.800E+003 Pa-m3/mole)
VP: 2.31E-007 mm Hg (source: MPBPVP)
WS: 1.39E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.64 (KowWin est)
Log Kaw used: -2.060 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.700
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1030
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1024 (weeks )
Biowin4 (Primary Survey Model) : 4.2080 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0768
Biowin6 (MITI Non-Linear Model): 0.9752
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6856
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): 9.11E-005 Pa (6.83E-007 mm Hg)
Log Koa (Koawin est ): 12.700
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0329
Octanol/air (Koa) model: 1.23
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.543
Mackay model : 0.725
Octanol/air (Koa) model: 0.99
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.7766 E-12 cm3/molecule-sec
Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.039 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.634 (Junge-Pankow, Mackay avg)
0.99 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.504E+005 L/kg (MCI method)
Log Koc: 5.875 (MCI method)
Koc : 4.778E+006 L/kg (Kow method)
Log Koc: 6.679 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.694E-002 L/mol-sec
Kb Half-Life at pH 8: 217.183 days
Kb Half-Life at pH 7: 5.946 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.742 (BCF = 55.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2035 days (HL = 1.598 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.016 (BCF = 0.9649)
Log BAF Arnot-Gobas method (upper trophic) = 0.130 (BAF = 1.348)
log Kow used: 10.64 (estimated)
Volatilization from Water:
Henry LC: 0.000138 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 11.05 hours
Half-Life from Model Lake : 296.6 hours (12.36 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 0.578 8.08 1000
Water 22.6 360 1000
Soil 76.6 720 1000
Sediment 0.229 3.24e+003 0
Persistence Time: 512 hr