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CAS Number: 126737-60-8
SMILES : C1C(C(Oc2c1c(cc(c2Cc3c(cc(c4c3OC(C(C4)OC(=O)c5cc(c(c(c5)O)O)O)c6cc(c(
c(c6)O)O)O)O)O)O)O)c7cc(c(c(c7)O)O)O)OC(=O)c8cc(c(c(c8)O)O)O
CHEM :
MOL FOR: C45 H36 O22
MOL WT : 928.77
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1333.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.53E-040 (Modified Grain method)
VP (Pa, 25 deg C) : 2.04E-038 (Modified Grain method)
Subcooled liquid VP: 7.86E-037 mm Hg (25 deg C, Mod-Grain method)
: 1.05E-034 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0001541
log Kow used: 5.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.2877e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
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]:
HLC: 7.930E-027 atm-m3/mole (8.035E-022 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.000154 mg/L (source: WSKOWWIN)
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) : 2.9345
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9884 (months )
Biowin4 (Primary Survey Model) : 3.5494 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0249
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.6528
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): 1.05E-034 Pa (7.86E-037 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.86E+028
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 243.9754 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.526 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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: 11.578 (MCI method)
Koc : 2.654E+006 L/kg (Kow method)
Log Koc: 6.424 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.443E-001 L/mol-sec
Kb Half-Life at pH 8: 32.838 days
Kb Half-Life at pH 7: 328.383 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.062 (BCF = 1154 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -11.8444 days (HL = 1.431e-012 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.093 (BCF = 12.39)
Log BAF Arnot-Gobas method (upper trophic) = 1.093 (BAF = 12.39)
log Kow used: 5.15 (estimated)
Volatilization from Water:
Henry LC: 1.21E-036 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.471E+033 hours (6.127E+031 days)
Half-Life from Model Lake : 1.604E+034 hours (6.684E+032 days)
Removal In Wastewater Treatment:
Total removal: 81.93 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 81.22 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 0.00991 1.05 1000
Water 1.29 1.44e+003 1000
Soil 29.9 2.88e+003 1000
Sediment 68.8 1.3e+004 0
Persistence Time: 4.81e+003 hr