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CAS Number: 19725-44-1
SMILES : CC1=C(C(=O)c2c(O1)cc(cc2)OC)c3ccccc3
CHEM :
MOL FOR: C17 H14 O3
MOL WT : 266.30
------------------------------ 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) = 4.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 394.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.3E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.4E-005 (Modified Grain method)
Subcooled liquid VP: 1.16E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00154 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.627
log Kow used: 4.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.88802 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.35E-009 atm-m3/mole (3.39E-004 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: 3.923E-008 atm-m3/mole (3.975E-003 Pa-m3/mole)
VP: 6.3E-007 mm Hg (source: MPBPVP)
WS: 5.63 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.14 (KowWin est)
Log Kaw used: -6.863 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.003
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0195
Biowin2 (Non-Linear Model) : 0.9938
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4940 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6004 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4947
Biowin6 (MITI Non-Linear Model): 0.3355
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0958
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): 0.00155 Pa (1.16E-005 mm Hg)
Log Koa (Koawin est ): 11.003
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00194
Octanol/air (Koa) model: 0.0247
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0655
Mackay model : 0.134
Octanol/air (Koa) model: 0.664
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 239.4656 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.536 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec
Half-Life = 0.017 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Min
Fraction sorbed to airborne particulates (phi):
0.0999 (Junge-Pankow, Mackay avg)
0.664 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1481 L/kg (MCI method)
Log Koc: 3.171 (MCI method)
Koc : 3330 L/kg (Kow method)
Log Koc: 3.522 (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 = 1.811 (BCF = 64.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3926 days (HL = 2.469 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.777 (BCF = 599.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.779 (BAF = 601.6)
log Kow used: 4.14 (estimated)
Volatilization from Water:
Henry LC: 3.35E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.852E+005 hours (1.188E+004 days)
Half-Life from Model Lake : 3.111E+006 hours (1.296E+005 days)
Removal In Wastewater Treatment:
Total removal: 36.84 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 36.46 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 0.00886 0.293 1000
Water 15.9 900 1000
Soil 82.8 1.8e+003 1000
Sediment 1.32 8.1e+003 0
Persistence Time: 1.23e+003 hr