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CAS Number: 220271-94-3
SMILES : CC1(C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)C=Cc4cc(c(cc4)O)O)O)O)O
)O)O
CHEM :
MOL FOR: C25 H30 O14
MOL WT : 554.51
------------------------------ 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) = -1.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 795.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.74E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 3.65E-023 (Modified Grain method)
Subcooled liquid VP: 1.4E-021 mm Hg (25 deg C, Mod-Grain method)
: 1.87E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.449e+004
log Kow used: -1.37 (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 Ethers-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.59E-034 atm-m3/mole (1.61E-029 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: 4.493E-030 atm-m3/mole (4.553E-025 Pa-m3/mole)
VP: 2.74E-025 mm Hg (source: MPBPVP)
WS: 4.45E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.37 (KowWin est)
Log Kaw used: -32.187 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.817
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3710
Biowin2 (Non-Linear Model) : 0.0028
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9931 (weeks )
Biowin4 (Primary Survey Model) : 4.0768 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6572
Biowin6 (MITI Non-Linear Model): 0.0077
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4558
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): 1.87E-019 Pa (1.4E-021 mm Hg)
Log Koa (Koawin est ): 30.817
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E+013
Octanol/air (Koa) model: 1.61E+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 = 181.1254 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 183.7854 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.709 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.737500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 7.787500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.082 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.532 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 : 59.81 L/kg (MCI method)
Log Koc: 1.777 (MCI method)
Koc : 0.03727 L/kg (Kow method)
Log Koc: -1.429 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.468E-002 L/mol-sec
Kb Half-Life at pH 8: 325.074 days
Kb Half-Life at pH 7: 8.900 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) = -3.5024 days (HL = 0.0003145 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8938)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8938)
log Kow used: -1.37 (estimated)
Volatilization from Water:
Henry LC: 1.59E-034 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.671E+030 hours (3.613E+029 days)
Half-Life from Model Lake : 9.459E+031 hours (3.941E+030 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 6.01e-012 1.05 1000
Water 21.1 360 1000
Soil 78.8 720 1000
Sediment 0.0905 3.24e+003 0
Persistence Time: 726 hr