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CAS Number: 14364-08-0
SMILES : c1cc(c(cc1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O)O
CHEM :
MOL FOR: C15 H18 O9
MOL WT : 342.31
------------------------------ 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) = -1.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 559.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 240.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.63E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.28E-013 (Modified Grain method)
Subcooled liquid VP: 2.05E-013 mm Hg (25 deg C, Mod-Grain method)
: 2.74E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.102e+005
log Kow used: -1.68 (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 : 1.62E-025 atm-m3/mole (1.64E-020 Pa-m3/mole)
Group Method: 5.48E-035 atm-m3/mole (5.55E-030 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: 6.107E-022 atm-m3/mole (6.188E-017 Pa-m3/mole)
VP: 9.63E-016 mm Hg (source: MPBPVP)
WS: 7.1E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.68 (KowWin est)
Log Kaw used: -23.179 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.499
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2779
Biowin2 (Non-Linear Model) : 0.9939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3269 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1703 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9607
Biowin6 (MITI Non-Linear Model): 0.5439
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2331
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): 2.73E-011 Pa (2.05E-013 mm Hg)
Log Koa (Koawin est ): 21.499
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.1E+005
Octanol/air (Koa) model: 7.74E+008
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 = 118.1821 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 120.8421 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.086 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.062 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 32.2 L/kg (MCI method)
Log Koc: 1.508 (MCI method)
Koc : 0.2241 L/kg (Kow method)
Log Koc: -0.650 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.630E-004 L/mol-sec
Kb Half-Life at pH 8: 83.501 years
Kb Half-Life at pH 7: 835.011 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) = -4.2497 days (HL = 5.627e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
log Kow used: -1.68 (estimated)
Volatilization from Water:
Henry LC: 1.62E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.687E+021 hours (2.786E+020 days)
Half-Life from Model Lake : 7.295E+022 hours (3.039E+021 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 3.51e-011 2.01 1000
Water 23.5 208 1000
Soil 76.4 416 1000
Sediment 0.0681 1.87e+003 0
Persistence Time: 437 hr