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CAS Number: 115939-25-8
SMILES : c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc(c3c2C(C(O3)c4ccc(c(c4)O)O)C(=O)OC(
Cc5ccc(c(c5)O)O)C(=O)O)O)O)O
CHEM :
MOL FOR: C36 H30 O16
MOL WT : 718.63
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1002.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.08E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 2.77E-027 (Modified Grain method)
Subcooled liquid VP: 1.07E-025 mm Hg (25 deg C, Mod-Grain method)
: 1.42E-023 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.04
log Kow used: 2.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00064261 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates-acid
Esters-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.891E-029 atm-m3/mole (1.916E-024 Pa-m3/mole)
VP: 2.08E-029 mm Hg (source: MPBPVP)
WS: 1.04 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 2.0058
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7327 (weeks-months)
Biowin4 (Primary Survey Model) : 4.1893 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1394
Biowin6 (MITI Non-Linear Model): 0.0077
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4761
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): 1.43E-023 Pa (1.07E-025 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.1E+017
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 239.5737 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 242.2337 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.536 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.530 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)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.245E+007 L/kg (MCI method)
Log Koc: 7.860 (MCI method)
Koc : 618.9 L/kg (Kow method)
Log Koc: 2.792 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.689E-002 L/mol-sec
Kb Half-Life at pH 8: 217.431 days
Kb Half-Life at pH 7: 5.953 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) = -6.1954 days (HL = 6.376e-007 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.615 (BCF = 4.123)
Log BAF Arnot-Gobas method (upper trophic) = 0.615 (BAF = 4.123)
log Kow used: 2.79 (estimated)
Volatilization from Water:
Henry LC: 1.89E-029 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 8.299E+025 hours (3.458E+024 days)
Half-Life from Model Lake : 9.054E+026 hours (3.772E+025 days)
Removal In Wastewater Treatment:
Total removal: 4.25 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.14 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 0.00148 1.03 1000
Water 1.52 900 1000
Soil 38.5 1.8e+003 1000
Sediment 60 8.1e+003 0
Persistence Time: 4.02e+003 hr