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CAS Number:
SMILES : CC=CC(=O)OCc1ccco1
CHEM :
MOL FOR: C9 H10 O3
MOL WT : 166.18
------------------------------ 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) = 2.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 226.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0943 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 818.1
log Kow used: 2.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1893.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-005 atm-m3/mole (1.18E+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: 2.520E-005 atm-m3/mole (2.554E+000 Pa-m3/mole)
VP: 0.0943 mm Hg (source: MPBPVP)
WS: 818 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.22 (KowWin est)
Log Kaw used: -3.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.540
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8426
Biowin2 (Non-Linear Model) : 0.9912
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9721 (weeks )
Biowin4 (Primary Survey Model) : 3.8369 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5432
Biowin6 (MITI Non-Linear Model): 0.6193
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4877
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): 11.8 Pa (0.0885 mm Hg)
Log Koa (Koawin est ): 5.540
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.54E-007
Octanol/air (Koa) model: 8.51E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.18E-006
Mackay model : 2.03E-005
Octanol/air (Koa) model: 6.81E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 122.0068 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 124.6668 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.052 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.030 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.48E-005 (Junge-Pankow, Mackay avg)
6.81E-006 (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 : 122.3 L/kg (Kow method)
Log Koc: 2.087 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.670E-001 L/mol-sec
Kb Half-Life at pH 8: 48.049 days
Kb Half-Life at pH 7: 1.316 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.130 (BCF = 13.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4938 days (HL = 0.03208 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.823 (BCF = 6.654)
Log BAF Arnot-Gobas method (upper trophic) = 0.823 (BAF = 6.654)
log Kow used: 2.22 (estimated)
Volatilization from Water:
Henry LC: 1.17E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 65.82 hours (2.743 days)
Half-Life from Model Lake : 826.2 hours (34.42 days)
Removal In Wastewater Treatment:
Total removal: 3.14 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.40 percent
Total to Air: 0.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.225 2.02 1000
Water 25.9 360 1000
Soil 73.6 720 1000
Sediment 0.264 3.24e+003 0
Persistence Time: 442 hr