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CAS Number: 575-61-1
SMILES : c12C(=O)OC(=Cc3ccccc3)c1cccc2
CHEM :
MOL FOR: C15 H10 O2
MOL WT : 222.25
------------------------------ 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) = 2.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 381.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 120.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.51E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000601 (Modified Grain method)
MP (exp database): 99-102 deg C
Subcooled liquid VP: 2.36E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00315 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 148.8
log Kow used: 2.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.4099 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.10E-006 atm-m3/mole (2.13E-001 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: 8.863E-009 atm-m3/mole (8.981E-004 Pa-m3/mole)
VP: 4.51E-006 mm Hg (source: MPBPVP)
WS: 149 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.75 (KowWin est)
Log Kaw used: -4.066 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.816
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9440
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8703 (weeks )
Biowin4 (Primary Survey Model) : 3.7609 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4748
Biowin6 (MITI Non-Linear Model): 0.4172
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2937
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): 0.00315 Pa (2.36E-005 mm Hg)
Log Koa (Koawin est ): 6.816
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000953
Octanol/air (Koa) model: 1.61E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0333
Mackay model : 0.0709
Octanol/air (Koa) model: 0.000129
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 90.4043 E-12 cm3/molecule-sec
Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.420 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec
Half-Life = 0.045 Days (at 7E11 mol/cm3)
Half-Life = 1.091 Hrs
Fraction sorbed to airborne particulates (phi):
0.0521 (Junge-Pankow, Mackay avg)
0.000129 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4490 L/kg (MCI method)
Log Koc: 3.652 (MCI method)
Koc : 240.2 L/kg (Kow method)
Log Koc: 2.381 (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 = 1.484 (BCF = 30.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4858 days (HL = 0.3267 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.613 (BCF = 41.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.613 (BAF = 41.05)
log Kow used: 2.75 (estimated)
Volatilization from Water:
Henry LC: 2.1E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 417.2 hours (17.38 days)
Half-Life from Model Lake : 4676 hours (194.8 days)
Removal In Wastewater Treatment:
Total removal: 4.16 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.93 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0795 0.788 1000
Water 23.7 360 1000
Soil 73 720 1000
Sediment 3.29 3.24e+003 0
Persistence Time: 474 hr