SMILES : O=C(OCC(C)C)c(cccc1)c1
CHEM : Benzoic acid, 2-methylpropyl ester
CAS NUM: 000120-50-3
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) = 3.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 241.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0417 (Mean VP of Antoine & Grain methods)
BP (exp database): 242 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 98.34
log Kow used: 3.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 187.68 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.12E-005 atm-m3/mole
Group Method: 5.87E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.944E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.23 (KowWin est)
Log Kaw used: -2.479 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.709
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9650
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9675 (weeks )
Biowin4 (Primary Survey Model) : 3.8244 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5663
Biowin6 (MITI Non-Linear Model): 0.6891
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4500
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): 5.35 Pa (0.0401 mm Hg)
Log Koa (Koawin est ): 5.709
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.61E-007
Octanol/air (Koa) model: 1.26E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.03E-005
Mackay model : 4.49E-005
Octanol/air (Koa) model: 1E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.1892 E-12 cm3/molecule-sec
Half-Life = 2.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.734 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.26E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 407.7
Log Koc: 2.610
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 2.058E-002 L/mol-sec
Kb Half-Life at pH 8: 1.067 years
Kb Half-Life at pH 7: 10.671 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.786 (BCF = 61.03)
log Kow used: 3.23 (estimated)
Volatilization from Water:
Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 23.87 hours
Half-Life from Model Lake : 272.1 hours (11.34 days)
Removal In Wastewater Treatment:
Total removal: 10.89 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.92 percent
Total to Air: 2.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.48 49.5 1000
Water 22.2 360 1000
Soil 73.8 720 1000
Sediment 0.574 3.24e+003 0
Persistence Time: 456 hr