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CAS Number: 872182-46-2
SMILES : O=C(OCC(CC)CCCC)C(C(=O)OCC(CC)CCCC)Cc1cc(OC)c(O)c(OC)c1
CHEM :
MOL FOR: C28 H46 O7
MOL WT : 494.67
------------------------------ 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) = 7.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 515.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 207.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.55E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.07E-009 (Modified Grain method)
Subcooled liquid VP: 1.35E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.8E-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): 0.0001291
log Kow used: 7.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00078855 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.60E-013 atm-m3/mole (8.72E-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: 7.815E-008 atm-m3/mole (7.918E-003 Pa-m3/mole)
VP: 1.55E-011 mm Hg (source: MPBPVP)
WS: 0.000129 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.94 (KowWin est)
Log Kaw used: -10.454 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.394
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5116
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8484 (weeks )
Biowin4 (Primary Survey Model) : 4.2555 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6880
Biowin6 (MITI Non-Linear Model): 0.6222
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0466
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): 1.8E-007 Pa (1.35E-009 mm Hg)
Log Koa (Koawin est ): 18.394
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 16.7
Octanol/air (Koa) model: 6.08E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 224.9903 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.570 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 2.914E+005 L/kg (Kow method)
Log Koc: 5.464 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.766E-002 L/mol-sec
Kb Half-Life at pH 8: 168.326 days
Kb Half-Life at pH 7: 4.609 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.068 (BCF = 1170 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3451 days (HL = 0.04517 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.274 (BCF = 1.879)
Log BAF Arnot-Gobas method (upper trophic) = 0.275 (BAF = 1.882)
log Kow used: 7.94 (estimated)
Volatilization from Water:
Henry LC: 8.6E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.514E+009 hours (6.309E+007 days)
Half-Life from Model Lake : 1.652E+010 hours (6.883E+008 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 0.0104 1.14 1000
Water 13.4 360 1000
Soil 71.7 720 1000
Sediment 14.9 3.24e+003 0
Persistence Time: 847 hr