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CAS Number: 100667-52-5
SMILES : c1ccc(cc1)CCC(=O)C=CCCc2ccc(cc2)O
CHEM :
MOL FOR: C19 H20 O2
MOL WT : 280.37
------------------------------ 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) = 4.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 412.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.68E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 4.91E-006 (Modified Grain method)
Subcooled liquid VP: 7.97E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000106 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.446
log Kow used: 4.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.8814 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.89E-011 atm-m3/mole (4.96E-006 Pa-m3/mole)
Group Method: 1.73E-012 atm-m3/mole (1.75E-007 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: 2.493E-009 atm-m3/mole (2.526E-004 Pa-m3/mole)
VP: 3.68E-008 mm Hg (source: MPBPVP)
WS: 5.45 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.74 (KowWin est)
Log Kaw used: -8.699 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.439
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9741
Biowin2 (Non-Linear Model) : 0.9196
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4858 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3285 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1338
Biowin6 (MITI Non-Linear Model): 0.0760
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4544
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): 0.000106 Pa (7.97E-007 mm Hg)
Log Koa (Koawin est ): 13.439
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0282
Octanol/air (Koa) model: 6.75
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.505
Mackay model : 0.693
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.1501 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 109.9901 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.244 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.167 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]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.599 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.138E+004 L/kg (MCI method)
Log Koc: 4.711 (MCI method)
Koc : 8117 L/kg (Kow method)
Log Koc: 3.909 (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 = 2.793 (BCF = 621.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5846 days (HL = 0.2603 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.035 (BCF = 108.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.035 (BAF = 108.4)
log Kow used: 4.74 (estimated)
Volatilization from Water:
Henry LC: 1.73E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.667E+008 hours (2.361E+007 days)
Half-Life from Model Lake : 6.182E+009 hours (2.576E+008 days)
Removal In Wastewater Treatment:
Total removal: 67.79 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 67.18 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 2.28e-005 2.37 1000
Water 7.64 900 1000
Soil 70.7 1.8e+003 1000
Sediment 21.6 8.1e+003 0
Persistence Time: 2.32e+003 hr