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CAS Number: 152511-44-9
SMILES : CC(=CCc1c(cc2c(c1OC)C3C(CO2)c4c(O3)cc5c(c4)C=CC(O5)(C)C)O)C
CHEM :
MOL FOR: C26 H28 O5
MOL WT : 420.51
------------------------------ 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) = 7.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 525.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.99E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 6.66E-010 (Modified Grain method)
Subcooled liquid VP: 6.89E-010 mm Hg (25 deg C, Mod-Grain method)
: 9.18E-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): 0.004937
log Kow used: 7.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00077355 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-013 atm-m3/mole (2.02E-008 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: 5.592E-010 atm-m3/mole (5.667E-005 Pa-m3/mole)
VP: 4.99E-012 mm Hg (source: MPBPVP)
WS: 0.00494 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.31 (KowWin est)
Log Kaw used: -11.090 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.400
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1162
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7320 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2987 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3637
Biowin6 (MITI Non-Linear Model): 0.0948
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0998
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): 9.19E-008 Pa (6.89E-010 mm Hg)
Log Koa (Koawin est ): 18.400
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 32.7
Octanol/air (Koa) model: 6.17E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 368.0962 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.921 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.591 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.992E+006 L/kg (MCI method)
Log Koc: 6.845 (MCI method)
Koc : 1.767E+005 L/kg (Kow method)
Log Koc: 5.247 (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 = 3.971 (BCF = 9350 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8460 days (HL = 0.1425 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.084 (BCF = 12.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.090 (BAF = 12.32)
log Kow used: 7.31 (estimated)
Volatilization from Water:
Henry LC: 1.99E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.033E+009 hours (2.514E+008 days)
Half-Life from Model Lake : 6.582E+010 hours (2.742E+009 days)
Removal In Wastewater Treatment:
Total removal: 93.94 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.16 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 0.000283 0.325 1000
Water 0.671 4.32e+003 1000
Soil 50.7 8.64e+003 1000
Sediment 48.6 3.89e+004 0
Persistence Time: 1.37e+004 hr