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CAS Number: 115355-99-2
SMILES : c1c(cc(c(c1O)O)OC2C(C(C(C(O2)COC(=O)c3cc(c(c(c3)O)O)O)O)O)O)C=O
CHEM :
MOL FOR: C20 H20 O13
MOL WT : 468.37
------------------------------ 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) = -0.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 730.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 320.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.22E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 1.63E-020 (Modified Grain method)
Subcooled liquid VP: 2.61E-019 mm Hg (25 deg C, Mod-Grain method)
: 3.47E-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): 1.968e+004
log Kow used: -0.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16572 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 : 4.51E-040 atm-m3/mole (4.57E-035 Pa-m3/mole)
Group Method: 1.40E-044 atm-m3/mole (1.42E-039 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.820E-027 atm-m3/mole (3.871E-022 Pa-m3/mole)
VP: 1.22E-022 mm Hg (source: MPBPVP)
WS: 1.97E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.77 (KowWin est)
Log Kaw used: -37.734 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 36.964
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.8232
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0217 (weeks )
Biowin4 (Primary Survey Model) : 4.2518 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2196
Biowin6 (MITI Non-Linear Model): 0.7553
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.6947
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): 3.48E-017 Pa (2.61E-019 mm Hg)
Log Koa (Koawin est ): 36.964
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.62E+010
Octanol/air (Koa) model: 2.26E+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 = 277.2910 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.773 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 : 13.27 L/kg (MCI method)
Log Koc: 1.123 (MCI method)
Koc : 1.517 L/kg (Kow method)
Log Koc: 0.181 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.604E-002 L/mol-sec
Kb Half-Life at pH 8: 174.254 days
Kb Half-Life at pH 7: 4.771 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) = -5.8324 days (HL = 1.471e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8963)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8963)
log Kow used: -0.77 (estimated)
Volatilization from Water:
Henry LC: 4.51E-040 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.81E+036 hours (1.171E+035 days)
Half-Life from Model Lake : 3.065E+037 hours (1.277E+036 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 8.32e-020 0.926 1000
Water 29 360 1000
Soil 70.9 720 1000
Sediment 0.0692 3.24e+003 0
Persistence Time: 653 hr