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CAS Num: 035472-56-1
SMILES : O=C(c1c(cccc1)NC)OCC
CHEM : Benzoic acid, 2-(methylamino)-, ethyl ester
MOL FOR: C10 H13 N1 O2
MOL WT : 179.22
------------------------------ 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) = 3.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 266.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00617 (Modified Grain method)
VP (Pa, 25 deg C) : 0.822 (Modified Grain method)
Subcooled liquid VP: 0.0111 mm Hg (25 deg C, Mod-Grain method)
: 1.48 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 83.89
log Kow used: 3.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 938 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.58E-008 atm-m3/mole (3.62E-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: 1.734E-005 atm-m3/mole (1.757E+000 Pa-m3/mole)
VP: 0.00617 mm Hg (source: MPBPVP)
WS: 83.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.30 (KowWin est)
Log Kaw used: -5.835 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.135
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6027
Biowin2 (Non-Linear Model) : 0.9332
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8084 (weeks )
Biowin4 (Primary Survey Model) : 3.7097 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4481
Biowin6 (MITI Non-Linear Model): 0.3824
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2152
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): 1.48 Pa (0.0111 mm Hg)
Log Koa (Koawin est ): 9.135
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-006
Octanol/air (Koa) model: 0.000335
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-005
Mackay model : 0.000162
Octanol/air (Koa) model: 0.0261
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.7163 E-12 cm3/molecule-sec
Half-Life = 0.640 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.678 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000118 (Junge-Pankow, Mackay avg)
0.0261 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 70.34 L/kg (MCI method)
Log Koc: 1.847 (MCI method)
Koc : 438 L/kg (Kow method)
Log Koc: 2.641 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
Kb Half-Life at pH 8: 212.462 days
Kb Half-Life at pH 7: 5.817 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.846 (BCF = 70.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8787 days (HL = 0.1322 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.643 (BCF = 43.92)
Log BAF Arnot-Gobas method (upper trophic) = 1.643 (BAF = 43.92)
log Kow used: 3.30 (estimated)
Volatilization from Water:
Henry LC: 3.58E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.19E+004 hours (912.3 days)
Half-Life from Model Lake : 2.39E+005 hours (9957 days)
Removal In Wastewater Treatment:
Total removal: 9.22 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.07 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 0.444 15.4 1000
Water 23.3 360 1000
Soil 76.2 720 1000
Sediment 0.109 3.24e+003 0
Persistence Time: 603 hr