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CAS Number: 3122-88-1
SMILES : c12OC(c3ccc(OC)cc3)=CC(=O)c1c(O)c(C)c(OC)c2C
CHEM :
MOL FOR: C19 H18 O5
MOL WT : 326.35
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 465.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.99E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 6.65E-008 (Modified Grain method)
Subcooled liquid VP: 3.17E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.23E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.554
log Kow used: 5.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.714 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.02E-011 atm-m3/mole (2.04E-006 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: 1.379E-010 atm-m3/mole (1.397E-005 Pa-m3/mole)
VP: 4.99E-010 mm Hg (source: MPBPVP)
WS: 1.55 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.06 (KowWin est)
Log Kaw used: -9.083 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.143
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2199
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1878 (months )
Biowin4 (Primary Survey Model) : 3.4887 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6317
Biowin6 (MITI Non-Linear Model): 0.3909
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2990
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): 4.23E-006 Pa (3.17E-008 mm Hg)
Log Koa (Koawin est ): 14.143
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.71
Octanol/air (Koa) model: 34.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.962
Mackay model : 0.983
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 232.4862 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.552 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.973 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9925 L/kg (MCI method)
Log Koc: 3.997 (MCI method)
Koc : 1.578E+004 L/kg (Kow method)
Log Koc: 4.198 (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 = 2.421 (BCF = 263.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2009 days (HL = 0.6296 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.408 (BCF = 256)
Log BAF Arnot-Gobas method (upper trophic) = 2.409 (BAF = 256.6)
log Kow used: 5.06 (estimated)
Volatilization from Water:
Henry LC: 2.02E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.236E+007 hours (2.182E+006 days)
Half-Life from Model Lake : 5.712E+008 hours (2.38E+007 days)
Removal In Wastewater Treatment:
Total removal: 79.52 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 78.83 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 0.0029 0.777 1000
Water 8.53 1.44e+003 1000
Soil 85.1 2.88e+003 1000
Sediment 6.39 1.3e+004 0
Persistence Time: 2.76e+003 hr