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CAS Number: 118985-26-5
SMILES : CC(=O)OCC1C(C(C(C(O1)Oc2cc(c3C(=O)CC(Oc3c2)c4cc(c(cc4)O)OC)O)O)O)O
CHEM :
MOL FOR: C24 H26 O12
MOL WT : 506.47
------------------------------ 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) = 1.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 705.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 308.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.29E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.71E-019 (Modified Grain method)
Subcooled liquid VP: 1.95E-018 mm Hg (25 deg C, Mod-Grain method)
: 2.6E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 225.4
log Kow used: 1.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.7044e+005 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 : 2.31E-028 atm-m3/mole (2.35E-023 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: 3.814E-024 atm-m3/mole (3.864E-019 Pa-m3/mole)
VP: 1.29E-021 mm Hg (source: MPBPVP)
WS: 225 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.22 (KowWin est)
Log Kaw used: -26.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.245
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4436
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6073 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0131 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0294
Biowin6 (MITI Non-Linear Model): 0.4888
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9526
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.6E-016 Pa (1.95E-018 mm Hg)
Log Koa (Koawin est ): 27.245
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E+010
Octanol/air (Koa) model: 4.32E+014
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 = 307.8790 E-12 cm3/molecule-sec
Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.013 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 : 104.8 L/kg (MCI method)
Log Koc: 2.020 (MCI method)
Koc : 18.28 L/kg (Kow method)
Log Koc: 1.262 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.632E-001 L/mol-sec
Kb Half-Life at pH 8: 30.478 days
Kb Half-Life at pH 7: 304.777 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = -0.114 (BCF = 0.7688 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.5788 days (HL = 0.0002638 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.091 (BCF = 1.233)
Log BAF Arnot-Gobas method (upper trophic) = 0.091 (BAF = 1.233)
log Kow used: 1.22 (estimated)
Volatilization from Water:
Henry LC: 2.31E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.704E+024 hours (2.377E+023 days)
Half-Life from Model Lake : 6.223E+025 hours (2.593E+024 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 2.13e-009 0.834 1000
Water 17 900 1000
Soil 82.9 1.8e+003 1000
Sediment 0.118 8.1e+003 0
Persistence Time: 1.61e+003 hr