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CAS Number: 84575-22-4
SMILES : c1cc(c(cc1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(Oc4cc(cc(c4C3(=O))O)O)c5cc(c(c
c5)O)O)O)O)O)O)O
CHEM :
MOL FOR: C30 H26 O15
MOL WT : 626.53
------------------------------ 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) = 1.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 923.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.26E-030 (Modified Grain method)
VP (Pa, 25 deg C) : 8.34E-028 (Modified Grain method)
Subcooled liquid VP: 3.21E-026 mm Hg (25 deg C, Mod-Grain method)
: 4.27E-024 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.8
log Kow used: 1.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2647.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-042 atm-m3/mole (1.07E-037 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: 4.778E-031 atm-m3/mole (4.842E-026 Pa-m3/mole)
VP: 6.26E-030 mm Hg (source: MPBPVP)
WS: 10.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.85 (KowWin est)
Log Kaw used: -40.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 42.213
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2385
Biowin2 (Non-Linear Model) : 0.8736
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6751 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8347 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5664
Biowin6 (MITI Non-Linear Model): 0.0118
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4749
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): 4.28E-024 Pa (3.21E-026 mm Hg)
Log Koa (Koawin est ): 42.213
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.01E+017
Octanol/air (Koa) model: 4.01E+029
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 = 330.3430 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 333.0030 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 23.312 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 23.126 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 53.549999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 54.599998 E-17 cm3/molecule-sec [Trans-]
Half-Life = 30.817 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 30.224 Min (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 : 4535 L/kg (MCI method)
Log Koc: 3.657 (MCI method)
Koc : 135.3 L/kg (Kow method)
Log Koc: 2.131 (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 = 0.301 (BCF = 2.001 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.0230 days (HL = 9.484e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.290 (BCF = 1.948)
Log BAF Arnot-Gobas method (upper trophic) = 0.290 (BAF = 1.948)
log Kow used: 1.85 (estimated)
Volatilization from Water:
Henry LC: 1.06E-042 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.383E+039 hours (5.761E+037 days)
Half-Life from Model Lake : 1.508E+040 hours (6.284E+038 days)
Removal In Wastewater Treatment:
Total removal: 2.13 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 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 6.72e-016 0.309 1000
Water 10.9 900 1000
Soil 86.3 1.8e+003 1000
Sediment 2.85 8.1e+003 0
Persistence Time: 1.89e+003 hr