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CAS Number: 173356-77-9
SMILES : CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)Oc2cc(c3c(c2)OC(=CC3(=O))c4ccc(cc4)O
)O)O)O)O)O
CHEM :
MOL FOR: C27 H28 O14
MOL WT : 576.52
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 826.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.13E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 2.84E-024 (Modified Grain method)
Subcooled liquid VP: 1.09E-022 mm Hg (25 deg C, Mod-Grain method)
: 1.46E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 469.1
log Kow used: 0.78 (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-acid
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Ethers-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.35E-033 atm-m3/mole (4.41E-028 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: 3.444E-029 atm-m3/mole (3.490E-024 Pa-m3/mole)
VP: 2.13E-026 mm Hg (source: MPBPVP)
WS: 469 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.78 (KowWin est)
Log Kaw used: -30.750 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.530
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1671
Biowin2 (Non-Linear Model) : 0.9736
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6631 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0671 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9774
Biowin6 (MITI Non-Linear Model): 0.2031
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6767
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): 1.45E-020 Pa (1.09E-022 mm Hg)
Log Koa (Koawin est ): 31.530
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E+014
Octanol/air (Koa) model: 8.32E+018
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 = 295.3470 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.075 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 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 : 32.91 L/kg (MCI method)
Log Koc: 1.517 (MCI method)
Koc : 1.775 L/kg (Kow method)
Log Koc: 0.249 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.331E-003 L/mol-sec
Kb Half-Life at pH 8: 2.636 years
Kb Half-Life at pH 7: 26.363 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) = -3.2077 days (HL = 0.0006199 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.002 (BCF = 1.004)
Log BAF Arnot-Gobas method (upper trophic) = 0.002 (BAF = 1.004)
log Kow used: 0.78 (estimated)
Volatilization from Water:
Henry LC: 4.35E-033 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.232E+029 hours (1.347E+028 days)
Half-Life from Model Lake : 3.525E+030 hours (1.469E+029 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 1.12e-009 0.652 1000
Water 24.8 900 1000
Soil 75.1 1.8e+003 1000
Sediment 0.0862 8.1e+003 0
Persistence Time: 1.37e+003 hr