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CAS Number: 68480-21-7
SMILES : O=C(OCC(C)C)c(c(N(C)C)ccc1)c1
CHEM : Benzoic acid, 2-(dimethylamino)-, 2-methylpropyl ester
MOL FOR: C13 H19 N1 O2
MOL WT : 221.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00154 (Modified Grain method)
VP (Pa, 25 deg C) : 0.205 (Modified Grain method)
Subcooled liquid VP: 0.00318 mm Hg (25 deg C, Mod-Grain method)
: 0.424 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.921
log Kow used: 4.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 78.115 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.29E-006 atm-m3/mole (1.31E-001 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: 1.535E-004 atm-m3/mole (1.556E+001 Pa-m3/mole)
VP: 0.00154 mm Hg (source: MPBPVP)
WS: 2.92 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.76 (KowWin est)
Log Kaw used: -4.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.038
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6111
Biowin2 (Non-Linear Model) : 0.8485
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5955 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4694 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3459
Biowin6 (MITI Non-Linear Model): 0.2029
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9068
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): 0.424 Pa (0.00318 mm Hg)
Log Koa (Koawin est ): 9.038
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.08E-006
Octanol/air (Koa) model: 0.000268
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000256
Mackay model : 0.000566
Octanol/air (Koa) model: 0.021
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 126.6414 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.014 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000411 (Junge-Pankow, Mackay avg)
0.021 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 188.3 L/kg (MCI method)
Log Koc: 2.275 (MCI method)
Koc : 2674 L/kg (Kow method)
Log Koc: 3.427 (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 v3.01):
Log BCF from regression-based method = 2.807 (BCF = 641.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7341 days (HL = 0.1844 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.890 (BCF = 77.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.890 (BAF = 77.58)
log Kow used: 4.76 (estimated)
Volatilization from Water:
Henry LC: 1.29E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 676.7 hours (28.2 days)
Half-Life from Model Lake : 7507 hours (312.8 days)
Removal In Wastewater Treatment:
Total removal: 68.68 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 68.05 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.101 2.03 1000
Water 21.8 900 1000
Soil 77.9 1.8e+003 1000
Sediment 0.242 8.1e+003 0
Persistence Time: 960 hr