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CAS Number: 56158-55-5
SMILES : COC(=O)C(C(Cc1cc(c(cc1)O)O)(C(=O)OC)O)O
CHEM :
MOL FOR: C13 H16 O8
MOL WT : 300.27
------------------------------ 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) = -0.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 428.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 164.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.86E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.14E-008 (Modified Grain method)
Subcooled liquid VP: 1.05E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.4E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.826e+004
log Kow used: -0.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 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 : 1.56E-014 atm-m3/mole (1.59E-009 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: 2.618E-015 atm-m3/mole (2.652E-010 Pa-m3/mole)
VP: 3.86E-010 mm Hg (source: MPBPVP)
WS: 5.83E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.11 (KowWin est)
Log Kaw used: -12.195 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.085
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2140
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8018 (weeks )
Biowin4 (Primary Survey Model) : 3.8593 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7826
Biowin6 (MITI Non-Linear Model): 0.7866
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4067
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): 1.4E-006 Pa (1.05E-008 mm Hg)
Log Koa (Koawin est ): 12.085
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14
Octanol/air (Koa) model: 0.299
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.987
Mackay model : 0.994
Octanol/air (Koa) model: 0.96
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.5542 E-12 cm3/molecule-sec
Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.845 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.991 (Junge-Pankow, Mackay avg)
0.96 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 1.753 L/kg (Kow method)
Log Koc: 0.244 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.730E-002 L/mol-sec
Kb Half-Life at pH 8: 1.270 years
Kb Half-Life at pH 7: 12.697 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) = -4.6568 days (HL = 2.204e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9078)
Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9078)
log Kow used: -0.11 (estimated)
Volatilization from Water:
Henry LC: 1.56E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.503E+010 hours (2.71E+009 days)
Half-Life from Model Lake : 7.095E+011 hours (2.956E+010 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 3.27e-005 3.69 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr