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CAS Number: 1257-08-5
SMILES : C1C(C(Oc2cc(cc(c21)O)O)c3cc(c(cc3)O)O)OC(=O)c4cc(c(c(c4)O)O)O
CHEM :
MOL FOR: C22 H18 O10
MOL WT : 442.38
------------------------------ 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) = 2.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 685.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 299.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.25E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.66E-016 (Modified Grain method)
Subcooled liquid VP: 1.43E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.91E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 36.86
log Kow used: 2.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.020993 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-036 atm-m3/mole (1.05E-031 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: 1.974E-020 atm-m3/mole (2.000E-015 Pa-m3/mole)
VP: 1.25E-018 mm Hg (source: MPBPVP)
WS: 36.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.62 (KowWin est)
Log Kaw used: -34.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 36.996
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.7084
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6235 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7249 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3891
Biowin6 (MITI Non-Linear Model): 0.0990
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0337
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): 1.91E-013 Pa (1.43E-015 mm Hg)
Log Koa (Koawin est ): 36.996
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.57E+007
Octanol/air (Koa) model: 2.43E+024
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 221.3807 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.580 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)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.868E+005 L/kg (MCI method)
Log Koc: 5.837 (MCI method)
Koc : 3408 L/kg (Kow method)
Log Koc: 3.533 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.589E-002 L/mol-sec
Kb Half-Life at pH 8: 1.383 years
Kb Half-Life at pH 7: 13.826 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.393 (BCF = 24.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.5361 days (HL = 2.91e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.587 (BCF = 3.864)
Log BAF Arnot-Gobas method (upper trophic) = 0.587 (BAF = 3.864)
log Kow used: 2.62 (estimated)
Volatilization from Water:
Henry LC: 1.03E-036 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.196E+033 hours (4.982E+031 days)
Half-Life from Model Lake : 1.304E+034 hours (5.434E+032 days)
Removal In Wastewater Treatment:
Total removal: 3.49 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.38 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 5.39e-021 1.16 1000
Water 2.58 900 1000
Soil 45.2 1.8e+003 1000
Sediment 52.2 8.1e+003 0
Persistence Time: 3.64e+003 hr