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CAS Number: 207972-39-2
SMILES : CCOc1ccccc1C(=O)OC(=O)CCCCCCCC(=O)OC(=O)c2ccccc2OCC
CHEM :
MOL FOR: C27 H32 O8
MOL WT : 484.55
------------------------------ 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) = 5.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 481.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.51E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.35E-007 (Modified Grain method)
Subcooled liquid VP: 8.19E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.09E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04702
log Kow used: 5.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.036368 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.28E-011 atm-m3/mole (2.31E-006 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: 3.403E-008 atm-m3/mole (3.449E-003 Pa-m3/mole)
VP: 2.51E-009 mm Hg (source: MPBPVP)
WS: 0.047 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.01 (KowWin est)
Log Kaw used: -9.031 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.041
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7807
Biowin2 (Non-Linear Model) : 0.6513
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0121 (months )
Biowin4 (Primary Survey Model) : 3.3029 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1724
Biowin6 (MITI Non-Linear Model): 0.0189
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5034
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): 1.09E-005 Pa (8.19E-008 mm Hg)
Log Koa (Koawin est ): 14.041
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.275
Octanol/air (Koa) model: 27
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.908
Mackay model : 0.956
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.3301 E-12 cm3/molecule-sec
Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.163 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.932 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.437E+004 L/kg (MCI method)
Log Koc: 4.871 (MCI method)
Koc : 2236 L/kg (Kow method)
Log Koc: 3.350 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.131E+004 L/mol-sec
Kb Half-Life at pH 8: 1.021 minutes
Kb Half-Life at pH 7: 10.211 minutes
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.601 (BCF = 39.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6059 days (HL = 4.036 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.145 (BCF = 1397)
Log BAF Arnot-Gobas method (upper trophic) = 3.178 (BAF = 1508)
log Kow used: 5.01 (estimated)
Volatilization from Water:
Henry LC: 2.28E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.653E+007 hours (2.355E+006 days)
Half-Life from Model Lake : 6.166E+008 hours (2.569E+007 days)
Removal In Wastewater Treatment:
Total removal: 78.02 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.34 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 0.00109 4.33 1000
Water 5.1 1.44e+003 1000
Soil 67.8 2.88e+003 1000
Sediment 27.1 1.3e+004 0
Persistence Time: 3.84e+003 hr