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CAS Number: 444811-29-4
SMILES : CCCCC(CC)COC(=O)C(=Cc1cc(c(c(c1)OC)O)OC)C(=O)OCC(CC)CCCC
CHEM :
MOL FOR: C28 H44 O7
MOL WT : 492.66
------------------------------ 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) = 7.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 522.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 209.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.29E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.24E-009 (Modified Grain method)
Subcooled liquid VP: 8.44E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.13E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001572
log Kow used: 7.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0017037 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-013 atm-m3/mole (1.21E-008 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: 3.831E-008 atm-m3/mole (3.882E-003 Pa-m3/mole)
VP: 9.29E-012 mm Hg (source: MPBPVP)
WS: 0.000157 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.85 (KowWin est)
Log Kaw used: -11.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.163
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4579
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9277 (weeks )
Biowin4 (Primary Survey Model) : 4.3269 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8065
Biowin6 (MITI Non-Linear Model): 0.6921
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1675
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): 1.13E-007 Pa (8.44E-010 mm Hg)
Log Koa (Koawin est ): 19.163
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 26.7
Octanol/air (Koa) model: 3.57E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 187.7545 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.684 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.137E+005 L/kg (MCI method)
Log Koc: 5.330 (MCI method)
Koc : 2.598E+005 L/kg (Kow method)
Log Koc: 5.415 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.131E-003 L/mol-sec
Kb Half-Life at pH 8: 10.308 years
Kb Half-Life at pH 7: 103.077 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.110 (BCF = 1289 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9176 days (HL = 0.1209 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.609 (BCF = 4.068)
Log BAF Arnot-Gobas method (upper trophic) = 0.616 (BAF = 4.134)
log Kow used: 7.85 (estimated)
Volatilization from Water:
Henry LC: 1.19E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.092E+010 hours (4.55E+008 days)
Half-Life from Model Lake : 1.191E+011 hours (4.964E+009 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 0.00249 1.24 1000
Water 12.5 360 1000
Soil 71.3 720 1000
Sediment 16.2 3.24e+003 0
Persistence Time: 906 hr