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CAS Number: 71685-98-8
SMILES : NC(C)COC(=O)CCCCCCCC=CCC=CCCCCC
CHEM :
MOL FOR: C21 H39 N1 O2
MOL WT : 337.55
------------------------------ 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) = 7.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 403.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.11E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.82E-005 (Modified Grain method)
Subcooled liquid VP: 6.98E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000931 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04936
log Kow used: 7.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.051073 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.29E-006 atm-m3/mole (2.32E-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: 4.598E-006 atm-m3/mole (4.659E-001 Pa-m3/mole)
VP: 5.11E-007 mm Hg (source: MPBPVP)
WS: 0.0494 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.24 (KowWin est)
Log Kaw used: -4.029 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.269
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0233
Biowin2 (Non-Linear Model) : 0.9948
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9162 (weeks )
Biowin4 (Primary Survey Model) : 3.9020 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7023
Biowin6 (MITI Non-Linear Model): 0.6409
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5863
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): 0.000931 Pa (6.98E-006 mm Hg)
Log Koa (Koawin est ): 11.269
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00322
Octanol/air (Koa) model: 0.0456
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.104
Mackay model : 0.205
Octanol/air (Koa) model: 0.785
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 172.7923 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 187.9923 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.743 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.683 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.155 (Junge-Pankow, Mackay avg)
0.785 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.481E+005 L/kg (MCI method)
Log Koc: 5.171 (MCI method)
Koc : 6.956E+004 L/kg (Kow method)
Log Koc: 4.842 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.553E-002 L/mol-sec
Kb Half-Life at pH 8: 1.414 years
Kb Half-Life at pH 7: 14.145 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.411 (BCF = 2574 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5111 days (HL = 3.244 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.456 (BCF = 285.6)
Log BAF Arnot-Gobas method (upper trophic) = 3.314 (BAF = 2059)
log Kow used: 7.24 (estimated)
Volatilization from Water:
Henry LC: 2.29E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 471.6 hours (19.65 days)
Half-Life from Model Lake : 5299 hours (220.8 days)
Removal In Wastewater Treatment:
Total removal: 93.93 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.15 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 0.0453 0.618 1000
Water 15 360 1000
Soil 53.5 720 1000
Sediment 31.4 3.24e+003 0
Persistence Time: 649 hr