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CAS Number: 19367-38-5
SMILES : COC(=O)C=Cc1ccc(cc1)O
CHEM :
MOL FOR: C10 H10 O3
MOL WT : 178.19
------------------------------ 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) = 1.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 289.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000421 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0561 (Modified Grain method)
Subcooled liquid VP: 0.00117 mm Hg (25 deg C, Mod-Grain method)
: 0.156 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5332
log Kow used: 1.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18189 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.31E-010 atm-m3/mole (4.37E-005 Pa-m3/mole)
Group Method: 9.96E-011 atm-m3/mole (1.01E-005 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: 1.851E-008 atm-m3/mole (1.876E-003 Pa-m3/mole)
VP: 0.000421 mm Hg (source: MPBPVP)
WS: 5.33E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.88 (KowWin est)
Log Kaw used: -7.754 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.634
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9527
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0020 (weeks )
Biowin4 (Primary Survey Model) : 3.8593 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6357
Biowin6 (MITI Non-Linear Model): 0.7054
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4803
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): 0.156 Pa (0.00117 mm Hg)
Log Koa (Koawin est ): 9.634
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E-005
Octanol/air (Koa) model: 0.00106
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000694
Mackay model : 0.00154
Octanol/air (Koa) model: 0.078
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.4305 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 54.0905 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.496 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.373 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00112 (Junge-Pankow, Mackay avg)
0.078 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 280.9 L/kg (MCI method)
Log Koc: 2.448 (MCI method)
Koc : 116.5 L/kg (Kow method)
Log Koc: 2.066 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec
Kb Half-Life at pH 8: 1.831 years
Kb Half-Life at pH 7: 18.310 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.905 (BCF = 8.041 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5699 days (HL = 0.02692 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.598 (BCF = 3.959)
Log BAF Arnot-Gobas method (upper trophic) = 0.598 (BAF = 3.959)
log Kow used: 1.88 (estimated)
Volatilization from Water:
Henry LC: 9.96E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.847E+006 hours (3.27E+005 days)
Half-Life from Model Lake : 8.56E+007 hours (3.567E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.15 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00176 4.19 1000
Water 17.3 360 1000
Soil 82.5 720 1000
Sediment 0.214 3.24e+003 0
Persistence Time: 767 hr