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CAS Number: 79559-59-4
SMILES : c1ccc(cc1)CCC=CC(=O)CCc2ccccc2
CHEM :
MOL FOR: C19 H20 O1
MOL WT : 264.37
------------------------------ 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) = 5.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 378.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.39E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000452 (Modified Grain method)
Subcooled liquid VP: 2.81E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00375 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6869
log Kow used: 5.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.029238 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.70E-007 atm-m3/mole (4.77E-002 Pa-m3/mole)
Group Method: 1.41E-008 atm-m3/mole (1.43E-003 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: 1.717E-006 atm-m3/mole (1.739E-001 Pa-m3/mole)
VP: 3.39E-006 mm Hg (source: MPBPVP)
WS: 0.687 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.22 (KowWin est)
Log Kaw used: -4.716 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.936
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9940
Biowin2 (Non-Linear Model) : 0.9722
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4868 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3168 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1254
Biowin6 (MITI Non-Linear Model): 0.0828
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4124
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): 0.00375 Pa (2.81E-005 mm Hg)
Log Koa (Koawin est ): 9.936
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000801
Octanol/air (Koa) model: 0.00212
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0281
Mackay model : 0.0602
Octanol/air (Koa) model: 0.145
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.2520 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 74.0920 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.909 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.732 Hrs (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]
Fraction sorbed to airborne particulates (phi):
0.0442 (Junge-Pankow, Mackay avg)
0.145 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4E+004 L/kg (MCI method)
Log Koc: 4.602 (MCI method)
Koc : 1.019E+004 L/kg (Kow method)
Log Koc: 4.008 (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 = 3.110 (BCF = 1289 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2601 days (HL = 0.5495 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.349 (BCF = 223.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.350 (BAF = 223.9)
log Kow used: 5.22 (estimated)
Volatilization from Water:
Henry LC: 1.41E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.752E+004 hours (2813 days)
Half-Life from Model Lake : 7.367E+005 hours (3.07E+004 days)
Removal In Wastewater Treatment:
Total removal: 83.55 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 82.84 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 0.0494 3.54 1000
Water 9.76 900 1000
Soil 68.4 1.8e+003 1000
Sediment 21.8 8.1e+003 0
Persistence Time: 1.78e+003 hr