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CAS Number: 128700-98-1
SMILES : COc1cc(cc(c1O)OC)CCC=CC(=O)CCc2cc(c(cc2)O)OC
CHEM :
MOL FOR: C22 H26 O6
MOL WT : 386.45
------------------------------ 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) = 3.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 518.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 221.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.3E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.73E-010 (Modified Grain method)
Subcooled liquid VP: 1.63E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.17E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.409
log Kow used: 3.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.73146 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-018 atm-m3/mole (1.07E-013 Pa-m3/mole)
Group Method: 1.14E-016 atm-m3/mole (1.16E-011 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.744E-013 atm-m3/mole (2.780E-008 Pa-m3/mole)
VP: 1.3E-012 mm Hg (source: MPBPVP)
WS: 2.41 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.73 (KowWin est)
Log Kaw used: -16.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.097
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3071
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1114 (months )
Biowin4 (Primary Survey Model) : 3.4416 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4365
Biowin6 (MITI Non-Linear Model): 0.1785
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0852
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): 2.17E-008 Pa (1.63E-010 mm Hg)
Log Koa (Koawin est ): 20.097
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 138
Octanol/air (Koa) model: 3.07E+007
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 = 260.3307 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 267.1707 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 29.582 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 28.825 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (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 : 8.81E+004 L/kg (MCI method)
Log Koc: 4.945 (MCI method)
Koc : 4260 L/kg (Kow method)
Log Koc: 3.629 (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 = 2.130 (BCF = 134.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5736 days (HL = 0.0267 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.075 (BCF = 11.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.075 (BAF = 11.88)
log Kow used: 3.73 (estimated)
Volatilization from Water:
Henry LC: 1.14E-016 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.01E+013 hours (4.207E+011 days)
Half-Life from Model Lake : 1.101E+014 hours (4.589E+012 days)
Removal In Wastewater Treatment:
Total removal: 19.41 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.17 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 3.08e-006 0.966 1000
Water 4.74 1.44e+003 1000
Soil 65.8 2.88e+003 1000
Sediment 29.5 1.3e+004 0
Persistence Time: 4e+003 hr