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CAS Number: 23251-68-5
SMILES : CC=CC#CC=C1C=CC(=O)O1
CHEM : CH3-CH=CH-C#C-CH=[C1C=CC(=O)O1]
MOL FOR: C10 H8 O2
MOL WT : 160.17
------------------------------ 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) = 1.34
Log Kow (Exper. database match) = 2.09
Exper. Ref: MCLACHLAN,D ET AL. (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000448 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0598 (Modified Grain method)
Subcooled liquid VP: 0.00145 mm Hg (25 deg C, Mod-Grain method)
: 0.193 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1121
log Kow used: 2.09 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 901.19 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-004 atm-m3/mole (1.23E+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: 8.422E-008 atm-m3/mole (8.534E-003 Pa-m3/mole)
VP: 0.000448 mm Hg (source: MPBPVP)
WS: 1.12E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.09 (exp database)
Log Kaw used: -2.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.396
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8455
Biowin2 (Non-Linear Model) : 0.9919
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9854 (weeks )
Biowin4 (Primary Survey Model) : 3.8456 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6107
Biowin6 (MITI Non-Linear Model): 0.6248
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5607
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): 0.193 Pa (0.00145 mm Hg)
Log Koa (Koawin est ): 4.396
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E-005
Octanol/air (Koa) model: 6.11E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00056
Mackay model : 0.00124
Octanol/air (Koa) model: 4.89E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 179.4135 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 189.2935 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.715 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.678 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.381750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.950500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 19.905 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 14.101 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0009 (Junge-Pankow, Mackay avg)
4.89E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 218.7 L/kg (MCI method)
Log Koc: 2.340 (MCI method)
Koc : 103.6 L/kg (Kow method)
Log Koc: 2.016 (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 = 1.046 (BCF = 11.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3266 days (HL = 0.04714 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.840 (BCF = 6.921)
Log BAF Arnot-Gobas method (upper trophic) = 0.840 (BAF = 6.921)
log Kow used: 2.09 (expkow database)
Volatilization from Water:
Henry LC: 0.000121 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.415 hours
Half-Life from Model Lake : 187 hours (7.792 days)
Removal In Wastewater Treatment:
Total removal: 7.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.14 percent
Total to Air: 5.74 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.21 1.33 1000
Water 23.4 360 1000
Soil 76.2 720 1000
Sediment 0.238 3.24e+003 0
Persistence Time: 396 hr