SMILES : O=C(Oc(ccc(c1)C)c1)C(C)C
CHEM : Propanoic acid, 2-methyl-, 4-methylphenyl ester
CAS NUM: 000103-93-5
MOL FOR: C11 H14 O2
MOL WT : 178.23
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 241.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0428 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 140.7
log Kow used: 3.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 144.63 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.26E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.134E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.05 (KowWin est)
Log Kaw used: -2.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.338
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8915
Biowin2 (Non-Linear Model) : 0.9941
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8707 (weeks )
Biowin4 (Primary Survey Model) : 3.7510 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5501
Biowin6 (MITI Non-Linear Model): 0.6349
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0706
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): 5.48 Pa (0.0411 mm Hg)
Log Koa (Koawin est ): 5.338
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.47E-007
Octanol/air (Koa) model: 5.35E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.98E-005
Mackay model : 4.38E-005
Octanol/air (Koa) model: 4.28E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.8108 E-12 cm3/molecule-sec
Half-Life = 2.223 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.680 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.18E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 358
Log Koc: 2.554
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.157E-001 L/mol-sec
Kb Half-Life at pH 8: 25.409 days
Kb Half-Life at pH 7: 254.087 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.645 (BCF = 44.18)
log Kow used: 3.05 (estimated)
Volatilization from Water:
Henry LC: 0.000126 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.21 hours
Half-Life from Model Lake : 194.5 hours (8.103 days)
Removal In Wastewater Treatment:
Total removal: 11.63 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.81 percent
Total to Air: 5.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.21 53.4 1000
Water 21.1 360 1000
Soil 74.3 720 1000
Sediment 0.387 3.24e+003 0
Persistence Time: 435 hr