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CAS Number: 107937-15-5
SMILES : CC(=O)OC0COC(=O)c2cc(c(c(c2c3c(c(c(cc3C(=O)OC0C4C5C(C6=C(C7c8c(c(c(cc
8C(=O)O4)O)O)OC7(C(C6(=O))(O)O)O)C(=O)O5)c9c(cc(c%10c9OC(C(C%10)O)c1c
c(c(cc1)O)O)O)O)O)O)O)O)O)O
CHEM :
MOL FOR: C51 H38 O29
MOL WT : 1114.85
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1698.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0 (Modified Grain method)
VP (Pa, 25 deg C) : 0 (Modified Grain method)
Subcooled liquid VP: 0 mm Hg (25 deg C, Mod-Grain method)
: 0 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.906e-005
log Kow used: 2.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1149e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Ketone alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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]:
not available
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 2.7029
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4856 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.6094 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7443
Biowin6 (MITI Non-Linear Model): 0.0056
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1707
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Insufficient Data Available.
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 290.2635 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.531 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (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: 11.316 (MCI method)
Koc : 7967 L/kg (Kow method)
Log Koc: 3.901 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec
Kb Half-Life at pH 8: 88.325 days
Kb Half-Life at pH 7: 2.418 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.603 (BCF = 40.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -13.4498 days (HL = 3.55e-014 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.634 (BCF = 4.305)
Log BAF Arnot-Gobas method (upper trophic) = 0.634 (BAF = 4.305)
log Kow used: 2.93 (estimated)
Volatilization from Water:
Henry LC: 2.99E-011 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 6.538E+007 hours (2.724E+006 days)
Half-Life from Model Lake : 7.133E+008 hours (2.972E+007 days)
Removal In Wastewater Treatment:
Total removal: 5.14 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.02 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 0.00304 0.715 1000
Water 0.695 4.32e+003 1000
Soil 39.2 8.64e+003 1000
Sediment 60.1 3.89e+004 0
Persistence Time: 1.09e+004 hr