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CAS Num: 065505-24-0
SMILES : O=C(OCC(C)C)c(c(NC)ccc1)c1
CHEM : Benzoic acid, 2-(methylamino)-, 2-methylpropyl ester
MOL FOR: C12 H17 N1 O2
MOL WT : 207.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 4.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 289.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00153 (Modified Grain method)
VP (Pa, 25 deg C) : 0.203 (Modified Grain method)
Subcooled liquid VP: 0.00345 mm Hg (25 deg C, Mod-Grain method)
: 0.46 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 10.15
log Kow used: 4.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 153.31 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.30E-008 atm-m3/mole (6.38E-003 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: 4.111E-005 atm-m3/mole (4.165E+000 Pa-m3/mole)
VP: 0.00153 mm Hg (source: MPBPVP)
WS: 10.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.21 (KowWin est)
Log Kaw used: -5.589 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.799
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5893
Biowin2 (Non-Linear Model) : 0.9036
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7464 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6693 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3144
Biowin6 (MITI Non-Linear Model): 0.2027
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0302
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): 0.46 Pa (0.00345 mm Hg)
Log Koa (Koawin est ): 9.799
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.52E-006
Octanol/air (Koa) model: 0.00155
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000236
Mackay model : 0.000521
Octanol/air (Koa) model: 0.11
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.6135 E-12 cm3/molecule-sec
Half-Life = 0.545 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.544 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000378 (Junge-Pankow, Mackay avg)
0.11 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 196.5 L/kg (MCI method)
Log Koc: 2.293 (MCI method)
Koc : 1396 L/kg (Kow method)
Log Koc: 3.145 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.446 (BCF = 279.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6175 days (HL = 0.2413 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.988 (BCF = 97.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.988 (BAF = 97.2)
log Kow used: 4.21 (estimated)
Volatilization from Water:
Henry LC: 6.3E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.338E+004 hours (557.5 days)
Half-Life from Model Lake : 1.461E+005 hours (6087 days)
Removal In Wastewater Treatment:
Total removal: 40.46 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 40.06 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 0.258 13.1 1000
Water 17.9 900 1000
Soil 81.7 1.8e+003 1000
Sediment 0.207 8.1e+003 0
Persistence Time: 1.26e+003 hr