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CAS Number: 4495-66-3
SMILES : CCC(=O)c1ccc(OCc2ccccc2)cc1
CHEM :
MOL FOR: C16 H16 O2
MOL WT : 240.30
------------------------------ 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) = 3.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 351.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 105.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.93E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00257 (Modified Grain method)
Subcooled liquid VP: 0.00012 mm Hg (25 deg C, Mod-Grain method)
: 0.016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 11.25
log Kow used: 3.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.1714 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.22E-008 atm-m3/mole (6.30E-003 Pa-m3/mole)
Group Method: 1.62E-007 atm-m3/mole (1.64E-002 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: 5.424E-007 atm-m3/mole (5.496E-002 Pa-m3/mole)
VP: 1.93E-005 mm Hg (source: MPBPVP)
WS: 11.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.95 (KowWin est)
Log Kaw used: -5.595 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.545
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9000
Biowin2 (Non-Linear Model) : 0.9605
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6095 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5608 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3783
Biowin6 (MITI Non-Linear Model): 0.2995
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0794
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): 0.016 Pa (0.00012 mm Hg)
Log Koa (Koawin est ): 9.545
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000188
Octanol/air (Koa) model: 0.000861
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00673
Mackay model : 0.0148
Octanol/air (Koa) model: 0.0644
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.3763 E-12 cm3/molecule-sec
Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.091 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0108 (Junge-Pankow, Mackay avg)
0.0644 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2371 L/kg (MCI method)
Log Koc: 3.375 (MCI method)
Koc : 2299 L/kg (Kow method)
Log Koc: 3.361 (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 = 1.690 (BCF = 49.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3162 days (HL = 0.4829 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.226 (BCF = 168.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.226 (BAF = 168.3)
log Kow used: 3.95 (estimated)
Volatilization from Water:
Henry LC: 1.62E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5604 hours (233.5 days)
Half-Life from Model Lake : 6.126E+004 hours (2553 days)
Removal In Wastewater Treatment:
Total removal: 27.84 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.53 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.252 8.18 1000
Water 16.2 900 1000
Soil 81.4 1.8e+003 1000
Sediment 2.18 8.1e+003 0
Persistence Time: 1.19e+003 hr