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CAS Number: 121795-66-2
SMILES : C1C(C(Oc2c1c(cc(c2C(c3cc(c(c(c3)O)O)O)C(Cc4c(cc(cc4O)O)O)OC(=O)c5cc(c
(c(c5)O)O)O)O)O)c6cc(c(c(c6)O)O)O)OC(=O)c7cc(c(c(c7)O)O)O
CHEM :
MOL FOR: C44 H36 O22
MOL WT : 916.76
------------------------------ 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) = 4.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1328.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.3E-040 (Modified Grain method)
VP (Pa, 25 deg C) : 3.07E-038 (Modified Grain method)
Subcooled liquid VP: 1.18E-036 mm Hg (25 deg C, Mod-Grain method)
: 1.57E-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): 0.0008763
log Kow used: 4.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.1676e-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: 1.377E-027 atm-m3/mole (1.395E-022 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.000876 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) : 2.9241
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1295 (months )
Biowin4 (Primary Survey Model) : 3.5293 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1194
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2621
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): 1.57E-034 Pa (1.18E-036 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.91E+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 = 231.0117 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.556 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: 11.862 (MCI method)
Koc : 1.253E+006 L/kg (Kow method)
Log Koc: 6.098 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.638E-002 L/mol-sec
Kb Half-Life at pH 8: 1.341 years
Kb Half-Life at pH 7: 13.412 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.542 (BCF = 348.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -12.5576 days (HL = 2.769e-013 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.59)
log Kow used: 4.36 (estimated)
Volatilization from Water:
Henry LC: 3.17E-037 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 5.599E+033 hours (2.333E+032 days)
Half-Life from Model Lake : 6.108E+034 hours (2.545E+033 days)
Removal In Wastewater Treatment:
Total removal: 48.51 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 48.05 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 1.11 1000
Water 1.28 1.44e+003 1000
Soil 30 2.88e+003 1000
Sediment 68.7 1.3e+004 0
Persistence Time: 4.82e+003 hr