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CAS Number: 939-19-5
SMILES : c12OC(=O)C(O)=Cc1cccc2
CHEM :
MOL FOR: C9 H6 O3
MOL WT : 162.15
------------------------------ 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) = 0.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 349.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.67E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.55E-005 (Modified Grain method)
MP (exp database): 154 deg C
Subcooled liquid VP: 5.53E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000737 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.949e+004
log Kow used: 0.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 762.62 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.60E-006 atm-m3/mole (8.72E-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: 2.923E-012 atm-m3/mole (2.962E-007 Pa-m3/mole)
VP: 2.67E-007 mm Hg (source: MPBPVP)
WS: 1.95E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.63 (KowWin est)
Log Kaw used: -3.454 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.084
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0033
Biowin2 (Non-Linear Model) : 0.9973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1410 (weeks )
Biowin4 (Primary Survey Model) : 3.9722 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7737
Biowin6 (MITI Non-Linear Model): 0.8586
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6855
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): 0.000737 Pa (5.53E-006 mm Hg)
Log Koa (Koawin est ): 4.084
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00407
Octanol/air (Koa) model: 2.98E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.128
Mackay model : 0.246
Octanol/air (Koa) model: 2.38E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.4456 E-12 cm3/molecule-sec
Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.956 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.187 (Junge-Pankow, Mackay avg)
2.38E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 6.259 L/kg (Kow method)
Log Koc: 0.797 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3480 days (HL = 0.04488 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.072 (BCF = 1.18)
Log BAF Arnot-Gobas method (upper trophic) = 0.072 (BAF = 1.18)
log Kow used: 0.63 (estimated)
Volatilization from Water:
Henry LC: 8.6E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 87.99 hours (3.666 days)
Half-Life from Model Lake : 1067 hours (44.44 days)
Removal In Wastewater Treatment:
Total removal: 2.34 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.62 4.93 1000
Water 39 360 1000
Soil 60.3 720 1000
Sediment 0.0878 3.24e+003 0
Persistence Time: 377 hr