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CAS Number: 1786-05-6
SMILES : c1ccc(cc1)C2=C(c3ccccc3OC2(=O))O
CHEM :
MOL FOR: C15 H10 O3
MOL WT : 238.24
------------------------------ 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) = 2.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 432.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 161.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.26E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.1E-007 (Modified Grain method)
Subcooled liquid VP: 2.06E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.74E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 249.1
log Kow used: 2.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.7632 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.03E-011 atm-m3/mole (9.15E-006 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: 1.039E-012 atm-m3/mole (1.053E-007 Pa-m3/mole)
VP: 8.26E-010 mm Hg (source: MPBPVP)
WS: 249 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.39 (KowWin est)
Log Kaw used: -8.433 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.823
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0951
Biowin2 (Non-Linear Model) : 0.9987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9949 (weeks )
Biowin4 (Primary Survey Model) : 3.8673 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5822
Biowin6 (MITI Non-Linear Model): 0.5447
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5000
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.75E-006 Pa (2.06E-008 mm Hg)
Log Koa (Koawin est ): 10.823
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.09
Octanol/air (Koa) model: 0.0163
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.975
Mackay model : 0.989
Octanol/air (Koa) model: 0.566
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.3638 E-12 cm3/molecule-sec
Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.030 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):
0.982 (Junge-Pankow, Mackay avg)
0.566 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 360.7 L/kg (MCI method)
Log Koc: 2.557 (MCI method)
Koc : 58.89 L/kg (Kow method)
Log Koc: 1.770 (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 = 1.245 (BCF = 17.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7989 days (HL = 0.1589 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.254 (BCF = 17.93)
Log BAF Arnot-Gobas method (upper trophic) = 1.254 (BAF = 17.93)
log Kow used: 2.39 (estimated)
Volatilization from Water:
Henry LC: 9.03E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.001E+007 hours (4.17E+005 days)
Half-Life from Model Lake : 1.092E+008 hours (4.549E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.82 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.72 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 0.0424 0.925 1000
Water 20.8 360 1000
Soil 78.8 720 1000
Sediment 0.314 3.24e+003 0
Persistence Time: 592 hr