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CAS Number: 15001-27-1
SMILES : CC(=O)C=Cc1cc(OC)c(OC)cc1
CHEM :
MOL FOR: C12 H14 O3
MOL WT : 206.24
------------------------------ 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) = 1.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 301.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000574 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0765 (Modified Grain method)
Subcooled liquid VP: 0.00181 mm Hg (25 deg C, Mod-Grain method)
: 0.241 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1486
log Kow used: 1.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56.158 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.09E-009 atm-m3/mole (4.15E-004 Pa-m3/mole)
Group Method: 1.58E-007 atm-m3/mole (1.60E-002 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: 1.048E-007 atm-m3/mole (1.062E-002 Pa-m3/mole)
VP: 0.000574 mm Hg (source: MPBPVP)
WS: 1.49E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.68 (KowWin est)
Log Kaw used: -6.777 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.457
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9200
Biowin2 (Non-Linear Model) : 0.9841
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6047 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6822 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6450
Biowin6 (MITI Non-Linear Model): 0.6286
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1282
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): 0.241 Pa (0.00181 mm Hg)
Log Koa (Koawin est ): 8.457
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E-005
Octanol/air (Koa) model: 7.03E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000449
Mackay model : 0.000993
Octanol/air (Koa) model: 0.00559
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 70.0092 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 76.8492 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.833 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.670 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.835000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000721 (Junge-Pankow, Mackay avg)
0.00559 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 70.7 L/kg (MCI method)
Log Koc: 1.849 (MCI method)
Koc : 145.1 L/kg (Kow method)
Log Koc: 2.162 (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 = 0.777 (BCF = 5.986 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5633 days (HL = 0.2734 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.735 (BCF = 5.427)
Log BAF Arnot-Gobas method (upper trophic) = 0.735 (BAF = 5.427)
log Kow used: 1.68 (estimated)
Volatilization from Water:
Henry LC: 1.58E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5323 hours (221.8 days)
Half-Life from Model Lake : 5.819E+004 hours (2425 days)
Removal In Wastewater Treatment:
Total removal: 2.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.134 2.66 1000
Water 26.2 900 1000
Soil 73.5 1.8e+003 1000
Sediment 0.139 8.1e+003 0
Persistence Time: 902 hr