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CAS Number: 74794-83-5
SMILES : CC(=C)C=Cc1c(cc2c(c1)C=CC(=O)O2)OC
CHEM :
MOL FOR: C15 H14 O3
MOL WT : 242.28
------------------------------ 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) = 3.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.49E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000466 (Modified Grain method)
Subcooled liquid VP: 2.63E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0035 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.54
log Kow used: 3.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2783 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.17E-007 atm-m3/mole (4.23E-002 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: 7.652E-008 atm-m3/mole (7.753E-003 Pa-m3/mole)
VP: 3.49E-006 mm Hg (source: MPBPVP)
WS: 14.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.81 (KowWin est)
Log Kaw used: -4.768 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.578
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9383
Biowin2 (Non-Linear Model) : 0.9973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7459 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8043 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5847
Biowin6 (MITI Non-Linear Model): 0.4379
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3948
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): 0.00351 Pa (2.63E-005 mm Hg)
Log Koa (Koawin est ): 8.578
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000856
Octanol/air (Koa) model: 9.29E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.03
Mackay model : 0.0641
Octanol/air (Koa) model: 0.00738
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 173.8485 E-12 cm3/molecule-sec
Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.738 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 65.279999 E-17 cm3/molecule-sec
Half-Life = 0.018 Days (at 7E11 mol/cm3)
Half-Life = 25.279 Min
Fraction sorbed to airborne particulates (phi):
0.047 (Junge-Pankow, Mackay avg)
0.00738 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1274 L/kg (MCI method)
Log Koc: 3.105 (MCI method)
Koc : 1054 L/kg (Kow method)
Log Koc: 3.023 (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 = 2.181 (BCF = 151.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1314 days (HL = 0.739 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.330 (BCF = 213.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.330 (BAF = 213.9)
log Kow used: 3.81 (estimated)
Volatilization from Water:
Henry LC: 4.17E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2187 hours (91.13 days)
Half-Life from Model Lake : 2.399E+004 hours (999.5 days)
Removal In Wastewater Treatment:
Total removal: 22.22 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 21.94 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.015 0.328 1000
Water 18.2 900 1000
Soil 80.5 1.8e+003 1000
Sediment 1.29 8.1e+003 0
Persistence Time: 1.05e+003 hr