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CAS Number: 101365-03-1
SMILES : CC12CC(c3c(O1)cc(cc3)O)c4c(C2(=O))c5c(o4)cc(cc5OC(=O)c6c(cc(cc6)O)O)c
7cc8c(o7)cc(cc8)O
CHEM :
MOL FOR: C34 H22 O10
MOL WT : 590.55
------------------------------ 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) = 7.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 833.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.01E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 8.02E-022 (Modified Grain method)
Subcooled liquid VP: 3.08E-020 mm Hg (25 deg C, Mod-Grain method)
: 4.11E-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): 1.465e-005
log Kow used: 7.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.7056e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.42E-026 atm-m3/mole (2.45E-021 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: 3.188E-019 atm-m3/mole (3.230E-014 Pa-m3/mole)
VP: 6.01E-024 mm Hg (source: MPBPVP)
WS: 1.47E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.70 (KowWin est)
Log Kaw used: -24.005 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.705
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1133
Biowin2 (Non-Linear Model) : 0.9519
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8923 (months )
Biowin4 (Primary Survey Model) : 3.2164 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0455
Biowin6 (MITI Non-Linear Model): 0.0037
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6434
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): 4.11E-018 Pa (3.08E-020 mm Hg)
Log Koa (Koawin est ): 31.705
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.31E+011
Octanol/air (Koa) model: 1.24E+019
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 = 388.3776 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.829 Min
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1.243E+008 L/kg (MCI method)
Log Koc: 8.094 (MCI method)
Koc : 1.09E+006 L/kg (Kow method)
Log Koc: 6.038 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.497E-002 L/mol-sec
Kb Half-Life at pH 8: 123.476 days
Kb Half-Life at pH 7: 3.381 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.198 (BCF = 1578 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7255 days (HL = 0.001881 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.281 (BCF = 1.91)
Log BAF Arnot-Gobas method (upper trophic) = 0.281 (BAF = 1.911)
log Kow used: 7.70 (estimated)
Volatilization from Water:
Henry LC: 2.42E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.879E+022 hours (2.45E+021 days)
Half-Life from Model Lake : 6.414E+023 hours (2.672E+022 days)
Removal In Wastewater Treatment:
Total removal: 94.00 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.22 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 4.8e-006 0.661 1000
Water 1.09 1.44e+003 1000
Soil 41.7 2.88e+003 1000
Sediment 57.2 1.3e+004 0
Persistence Time: 6.31e+003 hr