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CAS Number: 166762-97-6
SMILES : COc1ccc(cc1)OCC=CC#Cc2ccc(cc2)O
CHEM :
MOL FOR: C18 H16 O3
MOL WT : 280.33
------------------------------ 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) = 4.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 411.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.85E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.8E-006 (Modified Grain method)
Subcooled liquid VP: 8.87E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000118 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.26
log Kow used: 4.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6304 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 : 3.97E-011 atm-m3/mole (4.03E-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: 1.025E-009 atm-m3/mole (1.038E-004 Pa-m3/mole)
VP: 2.85E-008 mm Hg (source: MPBPVP)
WS: 10.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.42 (KowWin est)
Log Kaw used: -8.790 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.210
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9937
Biowin2 (Non-Linear Model) : 0.9883
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5198 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6372 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4608
Biowin6 (MITI Non-Linear Model): 0.2757
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3088
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): 0.000118 Pa (8.87E-007 mm Hg)
Log Koa (Koawin est ): 13.210
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0254
Octanol/air (Koa) model: 3.98
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.478
Mackay model : 0.67
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 138.9723 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 148.8523 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.924 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.862 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.604750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.173500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.895 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 23.438 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.574 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.173E+004 L/kg (MCI method)
Log Koc: 4.501 (MCI method)
Koc : 4453 L/kg (Kow method)
Log Koc: 3.649 (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 = 2.581 (BCF = 381 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2325 days (HL = 1.708 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.752 (BCF = 565.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.754 (BAF = 567.4)
log Kow used: 4.42 (estimated)
Volatilization from Water:
Henry LC: 3.97E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.469E+007 hours (1.029E+006 days)
Half-Life from Model Lake : 2.694E+008 hours (1.122E+007 days)
Removal In Wastewater Treatment:
Total removal: 51.76 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 51.27 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 0.000538 1.77 1000
Water 8.68 900 1000
Soil 75.7 1.8e+003 1000
Sediment 15.6 8.1e+003 0
Persistence Time: 2.16e+003 hr