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CAS Num: 018189-07-6
SMILES : O=C(OCCCCCCCCCC)c(c(N)ccc1)c1
CHEM : Benzoic acid, 2-amino-, decyl ester
MOL FOR: C17 H27 N1 O2
MOL WT : 277.41
------------------------------ 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) = 6.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 382.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 130.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000251 (Modified Grain method)
Subcooled liquid VP: 2.16E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00288 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.03242
log Kow used: 6.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.15383 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 : 1.57E-007 atm-m3/mole (1.59E-002 Pa-m3/mole)
Group Method: 1.58E-007 atm-m3/mole (1.60E-002 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: 2.117E-005 atm-m3/mole (2.145E+000 Pa-m3/mole)
VP: 1.88E-006 mm Hg (source: MPBPVP)
WS: 0.0324 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.68 (KowWin est)
Log Kaw used: -5.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.873
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6643
Biowin2 (Non-Linear Model) : 0.9563
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8897 (weeks )
Biowin4 (Primary Survey Model) : 3.8372 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5509
Biowin6 (MITI Non-Linear Model): 0.5256
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1850
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): 0.00288 Pa (2.16E-005 mm Hg)
Log Koa (Koawin est ): 11.873
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00104
Octanol/air (Koa) model: 0.183
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0363
Mackay model : 0.0769
Octanol/air (Koa) model: 0.936
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.8440 E-12 cm3/molecule-sec
Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.683 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0566 (Junge-Pankow, Mackay avg)
0.936 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7323 L/kg (MCI method)
Log Koc: 3.865 (MCI method)
Koc : 3.41E+004 L/kg (Kow method)
Log Koc: 4.533 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.427E-002 L/mol-sec
Kb Half-Life at pH 8: 1.539 years
Kb Half-Life at pH 7: 15.388 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.703 (BCF = 505 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1087 days (HL = 0.7785 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.211 (BCF = 162.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.268 (BAF = 185.5)
log Kow used: 6.68 (estimated)
Volatilization from Water:
Henry LC: 1.58E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6174 hours (257.2 days)
Half-Life from Model Lake : 6.749E+004 hours (2812 days)
Removal In Wastewater Treatment:
Total removal: 93.64 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.86 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 0.412 5.37 1000
Water 22.1 360 1000
Soil 73.6 720 1000
Sediment 3.95 3.24e+003 0
Persistence Time: 516 hr