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CAS Number: 61791-25-1
SMILES : CCCCCCCCC=CCCCCCCCCNCCOCCOCCOCCOCCO(C(=O))O
CHEM : Amines, tallow alkyl, ethoxylated, carboxylated
MOL FOR: C29 H58 N1 O7
MOL WT : 532.79
------------------------------ 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) = 4.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 536.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 229.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.01E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.68E-009 (Modified Grain method)
Subcooled liquid VP: 3.19E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.25E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4737
log Kow used: 4.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.69214 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Peroxy Acids
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.77E-016 atm-m3/mole (6.86E-011 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: 2.975E-011 atm-m3/mole (3.014E-006 Pa-m3/mole)
VP: 2.01E-011 mm Hg (source: MPBPVP)
WS: 0.474 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.66 (KowWin est)
Log Kaw used: -13.558 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.218
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6333
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3099 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3524 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4145
Biowin6 (MITI Non-Linear Model): 0.0598
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0898
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): 4.25E-007 Pa (3.19E-009 mm Hg)
Log Koa (Koawin est ): 18.218
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.05
Octanol/air (Koa) model: 4.06E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 259.8524 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 267.4525 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 29.636 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 28.794 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.706E+006 L/kg (MCI method)
Log Koc: 6.232 (MCI method)
Koc : 1249 L/kg (Kow method)
Log Koc: 3.097 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.365 (BCF = 23.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0304 days (HL = 0.9324 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.558 (BCF = 361.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.559 (BAF = 362)
log Kow used: 4.66 (estimated)
Volatilization from Water:
Henry LC: 6.77E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.996E+012 hours (8.317E+010 days)
Half-Life from Model Lake : 2.178E+013 hours (9.074E+011 days)
Removal In Wastewater Treatment:
Total removal: 64.10 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.52 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 1e-006 0.673 1000
Water 1.96 900 1000
Soil 42 1.8e+003 1000
Sediment 56 8.1e+003 0
Persistence Time: 3.91e+003 hr