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CAS Number: 469-32-9
SMILES : c1c(cc(c(c1O)O)O)C(=O)OCC(C(C(COC(=O)c2cc(c(c(c2)O)O)O)(C(=O))O)O)O
CHEM :
MOL FOR: C20 H20 O14
MOL WT : 484.37
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -0.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 725.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 317.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.01E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 2.67E-020 (Modified Grain method)
Subcooled liquid VP: 3.99E-019 mm Hg (25 deg C, Mod-Grain method)
: 5.31E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.356e+004
log Kow used: -0.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 46152 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-038 atm-m3/mole (1.26E-033 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: 9.447E-027 atm-m3/mole (9.572E-022 Pa-m3/mole)
VP: 2.01E-022 mm Hg (source: MPBPVP)
WS: 1.36E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.70 (KowWin est)
Log Kaw used: -36.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 35.595
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.9783
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8776 (weeks )
Biowin4 (Primary Survey Model) : 4.1471 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1756
Biowin6 (MITI Non-Linear Model): 0.9344
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0565
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): 5.32E-017 Pa (3.99E-019 mm Hg)
Log Koa (Koawin est ): 35.595
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.64E+010
Octanol/air (Koa) model: 9.66E+022
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 = 293.1666 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.269 Min
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 : 26.45 L/kg (MCI method)
Log Koc: 1.423 (MCI method)
Koc : 2.268 L/kg (Kow method)
Log Koc: 0.356 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.851E-002 L/mol-sec
Kb Half-Life at pH 8: 1.186 years
Kb Half-Life at pH 7: 11.864 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) = -7.6508 days (HL = 2.235e-008 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8969)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8969)
log Kow used: -0.70 (estimated)
Volatilization from Water:
Henry LC: 1.24E-038 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.039E+035 hours (4.33E+033 days)
Half-Life from Model Lake : 1.134E+036 hours (4.723E+034 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 1.39e-018 0.876 1000
Water 25.1 360 1000
Soil 74.9 720 1000
Sediment 0.0736 3.24e+003 0
Persistence Time: 688 hr