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CAS Number: 4233-96-9
SMILES : C1C(C(Oc2cc(cc(c21)O)O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O
CHEM :
MOL FOR: C22 H18 O11
MOL WT : 458.38
------------------------------ 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) = 2.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 720.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 315.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.39E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 8.52E-018 (Modified Grain method)
Subcooled liquid VP: 1.18E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.58E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 32.77
log Kow used: 2.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.013596 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 : 1.08E-040 atm-m3/mole (1.09E-035 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: 1.176E-021 atm-m3/mole (1.192E-016 Pa-m3/mole)
VP: 6.39E-020 mm Hg (source: MPBPVP)
WS: 32.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.56 (KowWin est)
Log Kaw used: -38.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 40.915
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.8166
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6445 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7415 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3975
Biowin6 (MITI Non-Linear Model): 0.0910
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2099
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-014 Pa (1.18E-016 mm Hg)
Log Koa (Koawin est ): 40.915
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.91E+008
Octanol/air (Koa) model: 2.02E+028
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 = 221.5207 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.579 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 : 9.001E+005 L/kg (MCI method)
Log Koc: 5.954 (MCI method)
Koc : 4637 L/kg (Kow method)
Log Koc: 3.666 (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 = 1.355 (BCF = 22.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -6.3343 days (HL = 4.632e-007 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.575 (BCF = 3.761)
Log BAF Arnot-Gobas method (upper trophic) = 0.575 (BAF = 3.761)
log Kow used: 2.56 (estimated)
Volatilization from Water:
Henry LC: 1.08E-040 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.161E+037 hours (4.836E+035 days)
Half-Life from Model Lake : 1.266E+038 hours (5.276E+036 days)
Removal In Wastewater Treatment:
Total removal: 3.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.17 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 7.42e-024 1.16 1000
Water 2.35 900 1000
Soil 44 1.8e+003 1000
Sediment 53.7 8.1e+003 0
Persistence Time: 3.74e+003 hr