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CAS Number: 16502-99-1
SMILES : CCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCC)(C(=O)OCCCCCCCC)O
CHEM :
MOL FOR: C30 H56 O7
MOL WT : 528.78
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 9.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 534.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.5E-011 (Modified Grain method)
Subcooled liquid VP: 1.58E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.11E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.215e-005
log Kow used: 9.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.5608e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-007 atm-m3/mole (1.06E-002 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: 5.905E-009 atm-m3/mole (5.984E-004 Pa-m3/mole)
VP: 1.88E-013 mm Hg (source: MPBPVP)
WS: 2.22E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.17 (KowWin est)
Log Kaw used: -5.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.537
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1597
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1342 (weeks )
Biowin4 (Primary Survey Model) : 4.4255 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3757
Biowin6 (MITI Non-Linear Model): 0.9929
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4233
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): 2.11E-009 Pa (1.58E-011 mm Hg)
Log Koa (Koawin est ): 14.537
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E+003
Octanol/air (Koa) model: 84.5
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 = 32.9989 E-12 cm3/molecule-sec
Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.890 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 : 1.033E+006 L/kg (MCI method)
Log Koc: 6.014 (MCI method)
Koc : 2.849E+005 L/kg (Kow method)
Log Koc: 5.455 (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 = 2.462 (BCF = 290 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2596 days (HL = 0.05501 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.015 (BCF = 0.9662)
Log BAF Arnot-Gobas method (upper trophic) = -0.015 (BAF = 0.9667)
log Kow used: 9.17 (estimated)
Volatilization from Water:
Henry LC: 1.05E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.282E+004 hours (534.4 days)
Half-Life from Model Lake : 1.401E+005 hours (5837 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 0.446 7.78 1000
Water 19.5 360 1000
Soil 72.3 720 1000
Sediment 7.78 3.24e+003 0
Persistence Time: 579 hr