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CAS Number: 179761-31-0
SMILES : C1C(CC(C(C1OC(=O)C=Cc2cc(c(cc2)O)O)OC(=O)CCC(=O)O)OC(=O)C=Cc3cc(c(cc3
)O)O)(O)C(=O)O
CHEM :
MOL FOR: C29 H28 O15
MOL WT : 616.54
------------------------------ 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) = 0.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 841.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.27E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 5.69E-023 (Modified Grain method)
Subcooled liquid VP: 2.19E-021 mm Hg (25 deg C, Mod-Grain method)
: 2.91E-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): 837.1
log Kow used: 0.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1321.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.35E-039 atm-m3/mole (1.37E-034 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: 4.138E-028 atm-m3/mole (4.193E-023 Pa-m3/mole)
VP: 4.27E-025 mm Hg (source: MPBPVP)
WS: 837 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.77 (KowWin est)
Log Kaw used: -37.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 38.028
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4013
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9999 (weeks )
Biowin4 (Primary Survey Model) : 4.4216 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8457
Biowin6 (MITI Non-Linear Model): 0.1774
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7775
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): 2.92E-019 Pa (2.19E-021 mm Hg)
Log Koa (Koawin est ): 38.028
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.03E+013
Octanol/air (Koa) model: 2.62E+025
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 = 108.3979 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 113.7179 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.184 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.129 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 : 2.802E+005 L/kg (MCI method)
Log Koc: 5.447 (MCI method)
Koc : 5.086 L/kg (Kow method)
Log Koc: 0.706 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.767E-002 L/mol-sec
Kb Half-Life at pH 8: 289.968 days
Kb Half-Life at pH 7: 7.939 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) = -5.1741 days (HL = 6.697e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.001 (BCF = 1.003)
Log BAF Arnot-Gobas method (upper trophic) = 0.001 (BAF = 1.003)
log Kow used: 0.77 (estimated)
Volatilization from Water:
Henry LC: 1.35E-039 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.077E+036 hours (4.487E+034 days)
Half-Life from Model Lake : 1.175E+037 hours (4.895E+035 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 1.92e-017 2.01 1000
Water 6.88 360 1000
Soil 53 720 1000
Sediment 40.2 3.24e+003 0
Persistence Time: 1.24e+003 hr