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CAS Number: 90052-75-8
SMILES : CCCCCCCCC(COC(=O)CCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCC)CCCCCC)CCCCCCCCC
C
CHEM : Octadecanoic acid, 12-[(1-oxooctadecyl)oxy]-, 2-octyldodecylester
MOL FOR: C56 H110 O4
MOL WT : 847.50
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 24.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 773.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 340.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.4E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 5.86E-017 (Modified Grain method)
Subcooled liquid VP: 1.7E-015 mm Hg (25 deg C, Mod-Grain method)
: 2.27E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.313e-021
log Kow used: 24.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.475e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.87E-001 atm-m3/mole (7.98E+004 Pa-m3/mole)
Group Method: 3.70E+000 atm-m3/mole (3.75E+005 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: 4.821E+005 atm-m3/mole (4.885E+010 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 2.31E-021 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 24.81 (KowWin est)
Log Kaw used: 1.508 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.302
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1262
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8001 (weeks )
Biowin4 (Primary Survey Model) : 4.1592 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1506
Biowin6 (MITI Non-Linear Model): 0.9691
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5064
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): 2.27E-013 Pa (1.7E-015 mm Hg)
Log Koa (Koawin est ): 23.302
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E+007
Octanol/air (Koa) model: 4.92E+010
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 = 74.0559 E-12 cm3/molecule-sec
Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.733 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: 13.418 (MCI method)
Koc : 3.289E+014 L/kg (Kow method)
Log Koc: 14.517 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.236E-002 L/mol-sec
Kb Half-Life at pH 8: 358.761 days
Kb Half-Life at pH 7: 9.822 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.2901 days (HL = 1.95e+004 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: 24.81 (estimated)
Volatilization from Water:
Henry LC: 3.7 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.971 hours
Half-Life from Model Lake : 276.5 hours (11.52 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 0.277 3.47 1000
Water 23 360 1000
Soil 76.7 720 1000
Sediment 2.1e-011 3.24e+003 0
Persistence Time: 502 hr