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CAS Number: 161017-01-2
SMILES : CC(=C)c1c2c(c3c(c1)C(=O)c4c(O3)c(c5c(c4O)C=CC(O5)(C)C)C=CC(C)(C)OO)C(
=O)CC2(C(=O)OC)O
CHEM :
MOL FOR: C31 H30 O10
MOL WT : 562.58
------------------------------ 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) = 6.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 715.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 313.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.65E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 2.2E-018 (Modified Grain method)
Subcooled liquid VP: 2.87E-017 mm Hg (25 deg C, Mod-Grain method)
: 3.83E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00198
log Kow used: 6.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.018584 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Peroxy Acids
Phenols
Vinyl/Allyl Ethers
Benzyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.44E-020 atm-m3/mole (2.47E-015 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: 6.169E-018 atm-m3/mole (6.250E-013 Pa-m3/mole)
VP: 1.65E-020 mm Hg (source: MPBPVP)
WS: 0.00198 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.01 (KowWin est)
Log Kaw used: -18.001 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.011
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4954
Biowin2 (Non-Linear Model) : 0.1721
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3550 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9542 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3428
Biowin6 (MITI Non-Linear Model): 0.0097
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4758
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): 3.83E-015 Pa (2.87E-017 mm Hg)
Log Koa (Koawin est ): 24.011
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.84E+008
Octanol/air (Koa) model: 2.52E+011
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 = 371.8238 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 379.4238 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 20.712 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 20.297 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 16.799999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 17.850000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 98.228 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 92.450 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 : 7.752E+004 L/kg (MCI method)
Log Koc: 4.889 (MCI method)
Koc : 2.434E+004 L/kg (Kow method)
Log Koc: 4.386 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
Kb Half-Life at pH 8: 200.670 days
Kb Half-Life at pH 7: 5.494 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.048 (BCF = 1118 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9214 days (HL = 0.001198 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.026 (BCF = 10.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.026 (BAF = 10.61)
log Kow used: 6.01 (estimated)
Volatilization from Water:
Henry LC: 2.44E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.691E+016 hours (2.371E+015 days)
Half-Life from Model Lake : 6.209E+017 hours (2.587E+016 days)
Removal In Wastewater Treatment:
Total removal: 92.20 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.43 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 0.00147 0.486 1000
Water 2.89 4.32e+003 1000
Soil 72.6 8.64e+003 1000
Sediment 24.6 3.89e+004 0
Persistence Time: 8.19e+003 hr