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CAS Number: 93385-14-9
SMILES : CC(C)CCCCCCCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCCCCCCCC(C)C)(C(=O)OCCCCCCCCC
CCCCC(C)C)O
CHEM :
MOL FOR: C54 H104 O7
MOL WT : 865.43
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 20.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 792.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 2.38E-021 (Modified Grain method)
Subcooled liquid VP: 8.98E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.2E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.703e-017
log Kow used: 20.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.6543e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.41E-005 atm-m3/mole (9.54E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.687E+001 atm-m3/mole (6.775E+006 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 1.7E-017 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 20.74 (KowWin est)
Log Kaw used: -2.415 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.155
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6741
Biowin2 (Non-Linear Model) : 0.7747
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4952 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1326 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1128
Biowin6 (MITI Non-Linear Model): 0.9374
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1080
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.2E-017 Pa (8.98E-020 mm Hg)
Log Koa (Koawin est ): 23.155
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.51E+011
Octanol/air (Koa) model: 3.51E+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 = 66.8868 E-12 cm3/molecule-sec
Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.919 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: 12.044 (MCI method)
Koc : 7.151E+011 L/kg (Kow method)
Log Koc: 11.854 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.100E-003 L/mol-sec
Kb Half-Life at pH 8: 4.306 years
Kb Half-Life at pH 7: 43.064 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) = 1.9264 days (HL = 84.42 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: 20.74 (estimated)
Volatilization from Water:
Henry LC: 9.41E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 21.31 hours
Half-Life from Model Lake : 479.1 hours (19.96 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 0.0305 3.84 1000
Water 5.89 4.32e+003 1000
Soil 94.1 8.64e+003 1000
Sediment 2.78e-007 3.89e+004 0
Persistence Time: 4.95e+003 hr