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CAS Number: 14534-61-3
SMILES : C1C(C(C(CC1(C(=O)O)O)OC(=O)C=Cc2cc(c(cc2)O)O)OC(=O)C=Cc3cc(c(cc3)O)O)
O
CHEM :
MOL FOR: C25 H24 O12
MOL WT : 516.46
------------------------------ 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) = 1.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 737.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 323.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.03E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 5.37E-020 (Modified Grain method)
Subcooled liquid VP: 9.42E-019 mm Hg (25 deg C, Mod-Grain method)
: 1.26E-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): 720.5
log Kow used: 1.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38267 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.10E-033 atm-m3/mole (2.13E-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: 3.801E-025 atm-m3/mole (3.851E-020 Pa-m3/mole)
VP: 4.03E-022 mm Hg (source: MPBPVP)
WS: 721 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.01 (KowWin est)
Log Kaw used: -31.066 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 32.076
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3608
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8763 (weeks )
Biowin4 (Primary Survey Model) : 4.0809 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6808
Biowin6 (MITI Non-Linear Model): 0.1110
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4996
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): 1.26E-016 Pa (9.42E-019 mm Hg)
Log Koa (Koawin est ): 32.076
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.39E+010
Octanol/air (Koa) model: 2.92E+019
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 = 112.3767 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 117.6967 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.142 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.091 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 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 : 260.4 L/kg (MCI method)
Log Koc: 2.416 (MCI method)
Koc : 2.677 L/kg (Kow method)
Log Koc: 0.428 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.651E-003 L/mol-sec
Kb Half-Life at pH 8: 3.887 years
Kb Half-Life at pH 7: 38.865 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) = -4.5728 days (HL = 2.674e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.047 (BCF = 1.115)
Log BAF Arnot-Gobas method (upper trophic) = 0.047 (BAF = 1.115)
log Kow used: 1.01 (estimated)
Volatilization from Water:
Henry LC: 2.1E-033 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.336E+029 hours (2.64E+028 days)
Half-Life from Model Lake : 6.912E+030 hours (2.88E+029 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 9.31e-014 1.95 1000
Water 17.4 360 1000
Soil 82.4 720 1000
Sediment 0.203 3.24e+003 0
Persistence Time: 768 hr