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CAS Number: 14003-12-4
SMILES : CCOC(=O)c1ccc(o1)C
CHEM :
MOL FOR: C8 H10 O3
MOL WT : 154.17
------------------------------ 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) = 1.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.34 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 45.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1457
log Kow used: 1.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3744.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.07E-005 atm-m3/mole (5.14E+000 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: 4.734E-005 atm-m3/mole (4.796E+000 Pa-m3/mole)
VP: 0.34 mm Hg (source: MPBPVP)
WS: 1.46E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.99 (KowWin est)
Log Kaw used: -2.683 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.673
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9030
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9238 (weeks )
Biowin4 (Primary Survey Model) : 3.7857 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7050
Biowin6 (MITI Non-Linear Model): 0.8202
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3917
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): 41.5 Pa (0.311 mm Hg)
Log Koa (Koawin est ): 4.673
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.23E-008
Octanol/air (Koa) model: 1.16E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.61E-006
Mackay model : 5.79E-006
Octanol/air (Koa) model: 9.25E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.9763 E-12 cm3/molecule-sec
Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.568 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.2E-006 (Junge-Pankow, Mackay avg)
9.25E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 107.8 L/kg (MCI method)
Log Koc: 2.033 (MCI method)
Koc : 91.25 L/kg (Kow method)
Log Koc: 1.960 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.895E-002 L/mol-sec
Kb Half-Life at pH 8: 81.074 days
Kb Half-Life at pH 7: 2.220 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.979 (BCF = 9.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5459 days (HL = 0.02845 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.672 (BCF = 4.704)
Log BAF Arnot-Gobas method (upper trophic) = 0.672 (BAF = 4.704)
log Kow used: 1.99 (estimated)
Volatilization from Water:
Henry LC: 5.07E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 15.61 hours
Half-Life from Model Lake : 274.4 hours (11.43 days)
Removal In Wastewater Treatment:
Total removal: 4.83 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.10 percent
Total to Air: 2.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.93 7.14 1000
Water 26.5 360 1000
Soil 72.4 720 1000
Sediment 0.163 3.24e+003 0
Persistence Time: 405 hr