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CAS Num: 010072-05-6
SMILES : c(ccc1C(=O)OC)cc1N(C)C
CHEM : BENZOIC ACID, 2-(DIMETHYLAMINO)-, METHYL 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) = 3.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 251.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0186 (Modified Grain method)
VP (Pa, 25 deg C) : 2.48 (Modified Grain method)
Subcooled liquid VP: 0.0244 mm Hg (25 deg C, Mod-Grain method)
: 3.26 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 75.12
log Kow used: 3.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1541.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.52E-007 atm-m3/mole (5.59E-002 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: 5.839E-005 atm-m3/mole (5.916E+000 Pa-m3/mole)
VP: 0.0186 mm Hg (source: MPBPVP)
WS: 75.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.36 (KowWin est)
Log Kaw used: -4.647 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.007
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6311
Biowin2 (Non-Linear Model) : 0.9105
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6885 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5301 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4720
Biowin6 (MITI Non-Linear Model): 0.3769
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6874
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): 3.25 Pa (0.0244 mm Hg)
Log Koa (Koawin est ): 8.007
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.22E-007
Octanol/air (Koa) model: 2.49E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.33E-005
Mackay model : 7.38E-005
Octanol/air (Koa) model: 0.00199
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 121.5646 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.056 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.35E-005 (Junge-Pankow, Mackay avg)
0.00199 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 36.99 L/kg (MCI method)
Log Koc: 1.568 (MCI method)
Koc : 449.6 L/kg (Kow method)
Log Koc: 2.653 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
Kb Half-Life at pH 8: 200.670 days
Kb Half-Life at pH 7: 5.494 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.884 (BCF = 76.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1345 days (HL = 0.07336 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.442 (BCF = 27.65)
Log BAF Arnot-Gobas method (upper trophic) = 1.442 (BAF = 27.65)
log Kow used: 3.36 (estimated)
Volatilization from Water:
Henry LC: 5.52E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1421 hours (59.22 days)
Half-Life from Model Lake : 1.562E+004 hours (650.7 days)
Removal In Wastewater Treatment:
Total removal: 10.25 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.06 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.132 2.11 1000
Water 32 900 1000
Soil 67.7 1.8e+003 1000
Sediment 0.117 8.1e+003 0
Persistence Time: 785 hr