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CAS Number: 51011-05-3
SMILES : c1cc(ccc1C2=COc3c(ccc(c3C2(=O))O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O
CHEM :
MOL FOR: C24 H22 O13
MOL WT : 518.43
------------------------------ 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) = 0.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 768.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 338.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.38E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 4.51E-022 (Modified Grain method)
Subcooled liquid VP: 1.22E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.62E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 912.8
log Kow used: 0.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Ethers-acid
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.09E-032 atm-m3/mole (5.15E-027 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: 2.526E-027 atm-m3/mole (2.559E-022 Pa-m3/mole)
VP: 3.38E-024 mm Hg (source: MPBPVP)
WS: 913 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.88 (KowWin est)
Log Kaw used: -29.682 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.562
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3787
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0036 (weeks )
Biowin4 (Primary Survey Model) : 4.3043 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0328
Biowin6 (MITI Non-Linear Model): 0.3686
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0645
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): 1.63E-018 Pa (1.22E-020 mm Hg)
Log Koa (Koawin est ): 30.562
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E+012
Octanol/air (Koa) model: 8.95E+017
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 = 291.1452 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.451 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
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 : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 2.016 L/kg (Kow method)
Log Koc: 0.305 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.394E+000 L/mol-sec
Kb Half-Life at pH 8: 1.487 days
Kb Half-Life at pH 7: 14.872 days
(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) = -2.9981 days (HL = 0.001004 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.014 (BCF = 1.032)
Log BAF Arnot-Gobas method (upper trophic) = 0.014 (BAF = 1.032)
log Kow used: 0.88 (estimated)
Volatilization from Water:
Henry LC: 5.09E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.619E+028 hours (1.091E+027 days)
Half-Life from Model Lake : 2.857E+029 hours (1.19E+028 days)
Removal In Wastewater Treatment:
Total removal: 1.88 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 2.31e-010 0.66 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr