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CAS Number: 91573-80-7
SMILES : c1c(cc(c(c1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)c3cc(c(c(c3)O)O)O)OC(=O)
c4cc(c(c(c4)O)O)O)O
CHEM :
MOL FOR: C27 H24 O18
MOL WT : 636.48
------------------------------ 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) = -0.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 916.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 1.6E-026 (Modified Grain method)
Subcooled liquid VP: 6.16E-025 mm Hg (25 deg C, Mod-Grain method)
: 8.21E-023 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 477.4
log Kow used: -0.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.18776 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: 2.105E-031 atm-m3/mole (2.133E-026 Pa-m3/mole)
VP: 1.2E-028 mm Hg (source: MPBPVP)
WS: 477 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) : 1.7955
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8198 (weeks )
Biowin4 (Primary Survey Model) : 4.0693 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0047
Biowin6 (MITI Non-Linear Model): 0.3491
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3499
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): 8.21E-023 Pa (6.16E-025 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.65E+016
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 = 255.8541 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.502 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 : 3.999E+004 L/kg (MCI method)
Log Koc: 4.602 (MCI method)
Koc : 19.66 L/kg (Kow method)
Log Koc: 1.294 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.109E-002 L/mol-sec
Kb Half-Life at pH 8: 131.315 days
Kb Half-Life at pH 7: 3.595 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -9.7967 days (HL = 1.597e-010 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9065)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9065)
log Kow used: -0.16 (estimated)
Volatilization from Water:
Henry LC: 2.11E-031 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 7.017E+027 hours (2.924E+026 days)
Half-Life from Model Lake : 7.655E+028 hours (3.189E+027 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.46e-005 1 1000
Water 12.8 360 1000
Soil 72.9 720 1000
Sediment 14.3 3.24e+003 0
Persistence Time: 902 hr