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CAS Number: 148719-52-2
SMILES : CC1(C2CC3=C(c4c2c(c(cc4OC)O)O1)Oc5cc(cc(c5C3(=O))O)OC)C
CHEM :
MOL FOR: C22 H20 O7
MOL WT : 396.40
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 544.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 233.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.63E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.17E-011 (Modified Grain method)
Subcooled liquid VP: 2.85E-011 mm Hg (25 deg C, Mod-Grain method)
: 3.8E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8128
log Kow used: 4.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0994 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.04E-017 atm-m3/mole (6.12E-012 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: 1.046E-013 atm-m3/mole (1.060E-008 Pa-m3/mole)
VP: 1.63E-013 mm Hg (source: MPBPVP)
WS: 0.813 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.89 (KowWin est)
Log Kaw used: -14.607 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.497
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1957
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8940 (months )
Biowin4 (Primary Survey Model) : 3.4195 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6639
Biowin6 (MITI Non-Linear Model): 0.3821
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1775
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): 3.8E-009 Pa (2.85E-011 mm Hg)
Log Koa (Koawin est ): 19.497
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 789
Octanol/air (Koa) model: 7.71E+006
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 = 247.8851 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.518 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec
Half-Life = 0.017 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Min
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 : 1.241E+005 L/kg (MCI method)
Log Koc: 5.094 (MCI method)
Koc : 1.867E+004 L/kg (Kow method)
Log Koc: 4.271 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.310 (BCF = 204.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1010 days (HL = 0.007925 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.098 (BCF = 12.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.098 (BAF = 12.53)
log Kow used: 4.89 (estimated)
Volatilization from Water:
Henry LC: 6.04E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.93E+013 hours (8.041E+011 days)
Half-Life from Model Lake : 2.105E+014 hours (8.772E+012 days)
Removal In Wastewater Treatment:
Total removal: 73.92 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 73.26 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 9.27e-006 0.29 1000
Water 4.11 1.44e+003 1000
Soil 61.6 2.88e+003 1000
Sediment 34.3 1.3e+004 0
Persistence Time: 4.26e+003 hr