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CAS Number: 1261353-24-5
SMILES : c1ccc(c(c1)C(=O)OCC(C(C(C(C(=O))O)O)O)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) = 0.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 488.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 207.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.18E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 6.91E-011 (Modified Grain method)
Subcooled liquid VP: 4.45E-011 mm Hg (25 deg C, Mod-Grain method)
: 5.93E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.068e+004
log Kow used: 0.21 (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:
Aldehydes (Mono)
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.92E-014 atm-m3/mole (1.01E-008 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: 6.671E-018 atm-m3/mole (6.759E-013 Pa-m3/mole)
VP: 5.18E-013 mm Hg (source: MPBPVP)
WS: 3.07E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.21 (KowWin est)
Log Kaw used: -11.392 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.602
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.8141
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3944 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3976 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1624
Biowin6 (MITI Non-Linear Model): 0.9831
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7231
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): 5.93E-009 Pa (4.45E-011 mm Hg)
Log Koa (Koawin est ): 11.602
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 506
Octanol/air (Koa) model: 0.0982
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.887
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.4522 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.373 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)
0.887 (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 : 1.231 L/kg (Kow method)
Log Koc: 0.090 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.058E-002 L/mol-sec
Kb Half-Life at pH 8: 1.067 years
Kb Half-Life at pH 7: 10.671 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) = -3.5780 days (HL = 0.0002643 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.034 (BCF = 0.9242)
Log BAF Arnot-Gobas method (upper trophic) = -0.034 (BAF = 0.9242)
log Kow used: 0.21 (estimated)
Volatilization from Water:
Henry LC: 9.92E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.023E+010 hours (4.261E+008 days)
Half-Life from Model Lake : 1.116E+011 hours (4.649E+009 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 0.0736 2.75 1000
Water 29.4 208 1000
Soil 70.4 416 1000
Sediment 0.062 1.87e+003 0
Persistence Time: 379 hr