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CAS Number: 79056-22-7
SMILES : Oc1ccc(cc1)C(C=Cc2ccc(O)cc2)C=C
CHEM :
MOL FOR: C17 H16 O2
MOL WT : 252.32
------------------------------ 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) = 4.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 394.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 145.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.86E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.15E-006 (Modified Grain method)
Subcooled liquid VP: 6.46E-007 mm Hg (25 deg C, Mod-Grain method)
: 8.62E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.587
log Kow used: 4.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.23 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.97E-012 atm-m3/mole (5.04E-007 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: 1.946E-009 atm-m3/mole (1.971E-004 Pa-m3/mole)
VP: 3.86E-008 mm Hg (source: MPBPVP)
WS: 6.59 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.83 (KowWin est)
Log Kaw used: -9.692 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.522
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9137
Biowin2 (Non-Linear Model) : 0.8606
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6795 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4946 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1769
Biowin6 (MITI Non-Linear Model): 0.0820
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2149
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): 8.61E-005 Pa (6.46E-007 mm Hg)
Log Koa (Koawin est ): 14.522
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0348
Octanol/air (Koa) model: 81.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.557
Mackay model : 0.736
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 156.3580 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 163.9580 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.821 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.783 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.025000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 14.849999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 3.427 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.852 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.647 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.567E+005 L/kg (MCI method)
Log Koc: 5.195 (MCI method)
Koc : 8519 L/kg (Kow method)
Log Koc: 3.930 (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 = 2.852 (BCF = 711.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1610 days (HL = 0.6902 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.444 (BCF = 277.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.444 (BAF = 278.3)
log Kow used: 4.83 (estimated)
Volatilization from Water:
Henry LC: 4.97E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.871E+008 hours (7.797E+006 days)
Half-Life from Model Lake : 2.041E+009 hours (8.506E+007 days)
Removal In Wastewater Treatment:
Total removal: 71.60 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 70.96 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 5.88e-005 1.11 1000
Water 4.99 900 1000
Soil 57.3 1.8e+003 1000
Sediment 37.7 8.1e+003 0
Persistence Time: 2.86e+003 hr