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CAS Number: 7448-86-4
SMILES : COc1ccc(cc1)C(=O)C=C
CHEM :
MOL FOR: C10 H10 O2
MOL WT : 162.19
------------------------------ 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) = 2.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0266 (Modified Grain method)
VP (Pa, 25 deg C) : 3.55 (Modified Grain method)
Subcooled liquid VP: 0.0323 mm Hg (25 deg C, Mod-Grain method)
: 4.31 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1057
log Kow used: 2.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1173.5 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 : 3.06E-007 atm-m3/mole (3.10E-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: 5.371E-006 atm-m3/mole (5.442E-001 Pa-m3/mole)
VP: 0.0266 mm Hg (source: MPBPVP)
WS: 1.06E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.11 (KowWin est)
Log Kaw used: -4.903 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.013
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8091
Biowin2 (Non-Linear Model) : 0.9242
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7602 (weeks )
Biowin4 (Primary Survey Model) : 3.6686 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5944
Biowin6 (MITI Non-Linear Model): 0.6422
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0597
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): 4.31 Pa (0.0323 mm Hg)
Log Koa (Koawin est ): 7.013
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.97E-007
Octanol/air (Koa) model: 2.53E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.52E-005
Mackay model : 5.57E-005
Octanol/air (Koa) model: 0.000202
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.6375 E-12 cm3/molecule-sec
Half-Life = 0.361 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.331 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
4.04E-005 (Junge-Pankow, Mackay avg)
0.000202 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 63.37 L/kg (MCI method)
Log Koc: 1.802 (MCI method)
Koc : 220.7 L/kg (Kow method)
Log Koc: 2.344 (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 = 0.474 (BCF = 2.975 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3748 days (HL = 0.4219 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.114 (BCF = 13)
Log BAF Arnot-Gobas method (upper trophic) = 1.114 (BAF = 13)
log Kow used: 2.11 (estimated)
Volatilization from Water:
Henry LC: 3.06E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2438 hours (101.6 days)
Half-Life from Model Lake : 2.67E+004 hours (1113 days)
Removal In Wastewater Treatment:
Total removal: 2.38 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.26 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 0.727 8.21 1000
Water 28.7 360 1000
Soil 70.4 720 1000
Sediment 0.127 3.24e+003 0
Persistence Time: 454 hr