SMILES : O=C(OCC(C)C)c(c(N)ccc1)c1
CHEM : Benzoic acid, 2-amino-, 2-methylpropyl ester
CAS NUM: 007779-77-3
MOL FOR: C11 H15 N1 O2
MOL WT : 193.25
------------------------------ 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) = 3.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 301.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000599 (Modified Grain method)
Subcooled liquid VP: 0.00183 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 35.13
log Kow used: 3.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 299.51 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aromatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.87E-008 atm-m3/mole
Group Method: 2.39E-008 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.336E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.66 (KowWin est)
Log Kaw used: -5.931 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.591
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5960
Biowin2 (Non-Linear Model) : 0.9196
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7774 (weeks )
Biowin4 (Primary Survey Model) : 3.6895 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3557
Biowin6 (MITI Non-Linear Model): 0.2721
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0494
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.244 Pa (0.00183 mm Hg)
Log Koa (Koawin est ): 9.591
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.23E-005
Octanol/air (Koa) model: 0.000957
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000444
Mackay model : 0.000983
Octanol/air (Koa) model: 0.0711
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.3573 E-12 cm3/molecule-sec
Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.261 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000713 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 112.7
Log Koc: 2.052
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 = 2.122 (BCF = 132.4)
log Kow used: 3.66 (estimated)
Volatilization from Water:
Henry LC: 2.39E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.109E+004 hours (2129 days)
Half-Life from Model Lake : 3.716E+005 hours (1.548E+004 days)
Removal In Wastewater Treatment:
Total removal: 17.21 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.00 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 0.242 6.52 1000
Water 19.3 360 1000
Soil 79.3 720 1000
Sediment 1.19 3.24e+003 0
Persistence Time: 620 hr