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CAS Num: 018189-05-4
SMILES : c(ccc1C(=O)OCCCCCC)cc1N
CHEM : BENZOIC ACID, 2-AMINO-, HEXYL ESTER
MOL FOR: C13 H19 N1 O2
MOL WT : 221.30
------------------------------ 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) = 4.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 336.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.52E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00737 (Modified Grain method)
Subcooled liquid VP: 0.00028 mm Hg (25 deg C, Mod-Grain method)
: 0.0374 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.153
log Kow used: 4.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.258 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.06E-008 atm-m3/mole (5.13E-003 Pa-m3/mole)
Group Method: 3.97E-008 atm-m3/mole (4.02E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.098E-006 atm-m3/mole (5.165E-001 Pa-m3/mole)
VP: 5.52E-005 mm Hg (source: MPBPVP)
WS: 3.15 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.72 (KowWin est)
Log Kaw used: -5.684 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.404
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6910
Biowin2 (Non-Linear Model) : 0.9798
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0137 (weeks )
Biowin4 (Primary Survey Model) : 3.9181 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5202
Biowin6 (MITI Non-Linear Model): 0.5011
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0810
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0373 Pa (0.00028 mm Hg)
Log Koa (Koawin est ): 10.404
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.04E-005
Octanol/air (Koa) model: 0.00622
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00289
Mackay model : 0.00639
Octanol/air (Koa) model: 0.332
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.1918 E-12 cm3/molecule-sec
Half-Life = 0.254 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.042 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00464 (Junge-Pankow, Mackay avg)
0.332 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 663.9 L/kg (MCI method)
Log Koc: 2.822 (MCI method)
Koc : 2810 L/kg (Kow method)
Log Koc: 3.449 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec
Kb Half-Life at pH 8: 250.370 days
Kb Half-Life at pH 7: 6.855 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.781 (BCF = 604.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6654 days (HL = 0.2161 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.956 (BCF = 90.46)
Log BAF Arnot-Gobas method (upper trophic) = 1.956 (BAF = 90.47)
log Kow used: 4.72 (estimated)
Volatilization from Water:
Henry LC: 3.97E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.194E+004 hours (914.2 days)
Half-Life from Model Lake : 2.395E+005 hours (9978 days)
Removal In Wastewater Treatment:
Total removal: 66.90 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 66.29 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 0.311 6.08 1000
Water 21.1 360 1000
Soil 78.1 720 1000
Sediment 0.523 3.24e+003 0
Persistence Time: 570 hr