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CAS Number: 56343-26-1
SMILES : c1cc(ccc1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(Oc4cc(cc(c4C3(=O))O)O)c5cc(c(cc
5)O)O)O)O)O)O
CHEM :
MOL FOR: C30 H26 O14
MOL WT : 610.53
------------------------------ 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) = 2.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 888.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.15E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 1.54E-026 (Modified Grain method)
Subcooled liquid VP: 5.91E-025 mm Hg (25 deg C, Mod-Grain method)
: 7.88E-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): 5.354
log Kow used: 2.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4127.3 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 : 1.01E-038 atm-m3/mole (1.03E-033 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: 1.725E-029 atm-m3/mole (1.748E-024 Pa-m3/mole)
VP: 1.15E-028 mm Hg (source: MPBPVP)
WS: 5.35 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.33 (KowWin est)
Log Kaw used: -36.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 38.714
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1303
Biowin2 (Non-Linear Model) : 0.7776
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6541 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8181 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5580
Biowin6 (MITI Non-Linear Model): 0.0129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2988
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): 7.88E-023 Pa (5.91E-025 mm Hg)
Log Koa (Koawin est ): 38.714
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.81E+016
Octanol/air (Koa) model: 1.27E+026
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 = 330.2030 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 332.8630 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 23.322 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 23.136 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 : 3460 L/kg (MCI method)
Log Koc: 3.539 (MCI method)
Koc : 169.8 L/kg (Kow method)
Log Koc: 2.230 (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 = 0.618 (BCF = 4.151 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.0953 days (HL = 8.03e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.519 (BCF = 3.3)
Log BAF Arnot-Gobas method (upper trophic) = 0.519 (BAF = 3.3)
log Kow used: 2.33 (estimated)
Volatilization from Water:
Henry LC: 1.01E-038 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.432E+035 hours (5.968E+033 days)
Half-Life from Model Lake : 1.563E+036 hours (6.511E+034 days)
Removal In Wastewater Treatment:
Total removal: 2.69 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.60 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 3.51e-013 0.309 1000
Water 11 900 1000
Soil 86.8 1.8e+003 1000
Sediment 2.19 8.1e+003 0
Persistence Time: 1.88e+003 hr