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CAS Number: 241130-84-7
SMILES : CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC(=O)c3cc(c(c(c3)O)O)O)O)O)O)O
CHEM :
MOL FOR: C23 H30 O12
MOL WT : 498.49
------------------------------ 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) = 0.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 677.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 295.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 2.39E-018 (Modified Grain method)
Subcooled liquid VP: 1.85E-017 mm Hg (25 deg C, Mod-Grain method)
: 2.47E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 975.1
log Kow used: 0.53 (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 : 7.91E-031 atm-m3/mole (8.01E-026 Pa-m3/mole)
Group Method: 1.65E-040 atm-m3/mole (1.68E-035 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: 1.204E-023 atm-m3/mole (1.220E-018 Pa-m3/mole)
VP: 1.79E-020 mm Hg (source: MPBPVP)
WS: 975 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.53 (KowWin est)
Log Kaw used: -28.490 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.020
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1509
Biowin2 (Non-Linear Model) : 0.9934
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8063 (weeks )
Biowin4 (Primary Survey Model) : 3.9307 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8685
Biowin6 (MITI Non-Linear Model): 0.1775
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7079
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): 2.47E-015 Pa (1.85E-017 mm Hg)
Log Koa (Koawin est ): 29.020
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.22E+009
Octanol/air (Koa) model: 2.57E+016
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 = 286.4364 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.886 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
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 : 501.7 L/kg (MCI method)
Log Koc: 2.700 (MCI method)
Koc : 4.722 L/kg (Kow method)
Log Koc: 0.674 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.930E-001 L/mol-sec
Kb Half-Life at pH 8: 41.562 days
Kb Half-Life at pH 7: 1.138 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) = -5.0144 days (HL = 9.675e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.019 (BCF = 0.9575)
Log BAF Arnot-Gobas method (upper trophic) = -0.019 (BAF = 0.9575)
log Kow used: 0.53 (estimated)
Volatilization from Water:
Henry LC: 7.91E-031 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.653E+027 hours (6.886E+025 days)
Half-Life from Model Lake : 1.803E+028 hours (7.512E+026 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 1.47e-012 0.722 1000
Water 16.7 360 1000
Soil 83 720 1000
Sediment 0.329 3.24e+003 0
Persistence Time: 777 hr