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CAS Number: 21245-02-3
SMILES : O=C(OCC(CCCC)CC)c(ccc(N(C)C)c1)c1
CHEM : Benzoic acid, 4-(dimethylamino)-, 2-ethylhexyl ester
MOL FOR: C17 H27 N1 O2
MOL WT : 277.41
------------------------------ 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) = 5.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 344.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.54E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00472 (Modified Grain method)
Subcooled liquid VP: 0.000178 mm Hg (25 deg C, Mod-Grain method)
: 0.0237 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1977
log Kow used: 5.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.6963 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.01E-006 atm-m3/mole (4.06E-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: 6.536E-005 atm-m3/mole (6.622E+000 Pa-m3/mole)
VP: 3.54E-005 mm Hg (source: MPBPVP)
WS: 0.198 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.77 (KowWin est)
Log Kaw used: -3.785 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.555
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6928
Biowin2 (Non-Linear Model) : 0.9410
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7699 (weeks )
Biowin4 (Primary Survey Model) : 3.6575 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3767
Biowin6 (MITI Non-Linear Model): 0.2192
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1206
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): 0.0237 Pa (0.000178 mm Hg)
Log Koa (Koawin est ): 9.555
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000126
Octanol/air (Koa) model: 0.000881
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00454
Mackay model : 0.01
Octanol/air (Koa) model: 0.0658
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 132.9890 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.965 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00728 (Junge-Pankow, Mackay avg)
0.0658 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2230 L/kg (MCI method)
Log Koc: 3.348 (MCI method)
Koc : 9680 L/kg (Kow method)
Log Koc: 3.986 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.720E-004 L/mol-sec
Kb Half-Life at pH 8: 59.046 years
Kb Half-Life at pH 7: 590.462 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.471 (BCF = 2958 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4379 days (HL = 0.3648 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.142 (BCF = 138.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.144 (BAF = 139.2)
log Kow used: 5.77 (estimated)
Volatilization from Water:
Henry LC: 4.01E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 244.9 hours (10.2 days)
Half-Life from Model Lake : 2811 hours (117.1 days)
Removal In Wastewater Treatment:
Total removal: 90.88 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.11 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.196 1.93 1000
Water 24.1 360 1000
Soil 74 720 1000
Sediment 1.7 3.24e+003 0
Persistence Time: 466 hr