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CAS Number: 287937-12-6
SMILES : CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCCN
CHEM :
MOL FOR: C22 H37 N1 O2
MOL WT : 347.55
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 7.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 428.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.04E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07E-005 (Modified Grain method)
Subcooled liquid VP: 1.64E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000218 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03299
log Kow used: 7.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.044593 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.35E-006 atm-m3/mole (2.38E-001 Pa-m3/mole)
Group Method: 7.73E-009 atm-m3/mole (7.84E-004 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: 1.114E-006 atm-m3/mole (1.129E-001 Pa-m3/mole)
VP: 8.04E-008 mm Hg (source: MPBPVP)
WS: 0.033 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.37 (KowWin est)
Log Kaw used: -4.017 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.387
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0185
Biowin2 (Non-Linear Model) : 0.9940
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8941 (weeks )
Biowin4 (Primary Survey Model) : 3.8876 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6981
Biowin6 (MITI Non-Linear Model): 0.5139
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5116
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): 0.000219 Pa (1.64E-006 mm Hg)
Log Koa (Koawin est ): 11.387
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0137
Octanol/air (Koa) model: 0.0598
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.331
Mackay model : 0.523
Octanol/air (Koa) model: 0.827
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 270.1332 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 300.5332 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 28.509 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 25.625 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 80.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 31.735 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 20.628 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.427 (Junge-Pankow, Mackay avg)
0.827 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.209E+005 L/kg (MCI method)
Log Koc: 5.506 (MCI method)
Koc : 8.209E+004 L/kg (Kow method)
Log Koc: 4.914 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.775E-002 L/mol-sec
Kb Half-Life at pH 8: 212.511 days
Kb Half-Life at pH 7: 5.818 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.345 (BCF = 2212 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8442 days (HL = 6.986 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.666 (BCF = 463)
Log BAF Arnot-Gobas method (upper trophic) = 4.167 (BAF = 1.469e+004)
log Kow used: 7.37 (estimated)
Volatilization from Water:
Henry LC: 7.73E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.412E+005 hours (5884 days)
Half-Life from Model Lake : 1.541E+006 hours (6.419E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.95 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.18 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 0.0188 0.34 1000
Water 11.4 360 1000
Soil 47.8 720 1000
Sediment 40.8 3.24e+003 0
Persistence Time: 785 hr