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CAS Number: 81-81-2
SMILES : c1ccc2C(O)=C(C(c3ccccc3)CC(=O)C)C(=O)Oc2c1
CHEM : 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-
MOL FOR: C19 H16 O4
MOL WT : 308.34
------------------------------ 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) = 2.23
Log Kow (Exper. database match) = 2.70
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 494.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.12E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.49E-009 (Modified Grain method)
MP (exp database): 161 deg C
VP (exp database): 1.16E-07 mm Hg (1.55E-005 Pa) at 21 deg C
Subcooled liquid VP: 2.57E-006 mm Hg (21 deg C, exp database VP )
: 0.000342 Pa (21 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 54.27
log Kow used: 2.70 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 17 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.0927 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.28E-013 atm-m3/mole (2.31E-008 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.77E-09 atm-m3/mole (2.81E-004 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: 8.373E-014 atm-m3/mole (8.484E-009 Pa-m3/mole)
VP: 1.12E-011 mm Hg (source: MPBPVP)
WS: 54.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.70 (exp database)
Log Kaw used: -6.946 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.646
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1233
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7426 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6754 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5315
Biowin6 (MITI Non-Linear Model): 0.4257
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0268
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): 0.000343 Pa (2.57E-006 mm Hg)
Log Koa (Koawin est ): 9.646
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00875
Octanol/air (Koa) model: 0.00109
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.24
Mackay model : 0.412
Octanol/air (Koa) model: 0.08
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.6862 E-12 cm3/molecule-sec
Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.391 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
0.326 (Junge-Pankow, Mackay avg)
0.08 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 426.1 L/kg (MCI method)
Log Koc: 2.630 (MCI method)
Koc : 137.1 L/kg (Kow method)
Log Koc: 2.137 (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 = 1.448 (BCF = 28.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0794 days (HL = 0.0833 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.301 (BCF = 20)
Log BAF Arnot-Gobas method (upper trophic) = 1.301 (BAF = 20)
log Kow used: 2.70 (expkow database)
Volatilization from Water:
Henry LC: 2.77E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.712E+005 hours (1.546E+004 days)
Half-Life from Model Lake : 4.049E+006 hours (1.687E+005 days)
Removal In Wastewater Treatment:
Total removal: 3.81 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.70 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 0.0593 1.42 1000
Water 18.9 900 1000
Soil 80.6 1.8e+003 1000
Sediment 0.446 8.1e+003 0
Persistence Time: 1.06e+003 hr