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CAS Number: 186824-60-2
SMILES : CC(=C)C1CC2=C(C3=C1C(=O)C4=C(C3(=O))C=CC(O4)(C)C)Oc5c6C=CC(Oc6cc(c5C2
(=O))O)(C)C
CHEM :
MOL FOR: C30 H26 O7
MOL WT : 498.54
------------------------------ 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) = 7.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 649.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 282.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.19E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 4.25E-014 (Modified Grain method)
Subcooled liquid VP: 2.25E-013 mm Hg (25 deg C, Mod-Grain method)
: 3E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00129
log Kow used: 7.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.027974 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Quinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-016 atm-m3/mole (1.26E-011 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: 1.622E-013 atm-m3/mole (1.644E-008 Pa-m3/mole)
VP: 3.19E-016 mm Hg (source: MPBPVP)
WS: 0.00129 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.42 (KowWin est)
Log Kaw used: -14.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.712
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1951
Biowin2 (Non-Linear Model) : 0.0010
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5373 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9391 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2532
Biowin6 (MITI Non-Linear Model): 0.0064
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8435
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): 3E-011 Pa (2.25E-013 mm Hg)
Log Koa (Koawin est ): 21.712
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1E+005
Octanol/air (Koa) model: 1.26E+009
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 = 369.9263 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.818 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 178.462494 E-17 cm3/molecule-sec
Half-Life = 0.006 Days (at 7E11 mol/cm3)
Half-Life = 9.247 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 : 2.135E+006 L/kg (MCI method)
Log Koc: 6.329 (MCI method)
Koc : 1.31E+006 L/kg (Kow method)
Log Koc: 6.117 (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 = 3.335 (BCF = 2162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8186 days (HL = 6.585 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.606 (BCF = 403.3)
Log BAF Arnot-Gobas method (upper trophic) = 4.090 (BAF = 1.229e+004)
log Kow used: 7.42 (estimated)
Volatilization from Water:
Henry LC: 1.25E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.046E+013 hours (4.358E+011 days)
Half-Life from Model Lake : 1.141E+014 hours (4.754E+012 days)
Removal In Wastewater Treatment:
Total removal: 93.96 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.18 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 0.000378 0.126 1000
Water 1.02 4.32e+003 1000
Soil 48 8.64e+003 1000
Sediment 51 3.89e+004 0
Persistence Time: 1.11e+004 hr