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CAS Number: 61791-24-0
SMILES : OCCOCCOCCOCCOCCNCCCCCCCCC=CCC=CCCCCC
CHEM : Amines, soya alkyl, ethoxylated
MOL FOR: C28 H55 N1 O5
MOL WT : 485.75
------------------------------ 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) = 5.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 547.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 229.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.98E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 5.3E-012 (Modified Grain method)
Subcooled liquid VP: 6.32E-012 mm Hg (25 deg C, Mod-Grain method)
: 8.43E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1282
log Kow used: 5.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.3636 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.50E-015 atm-m3/mole (4.56E-010 Pa-m3/mole)
Group Method: 1.09E-019 atm-m3/mole (1.11E-014 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: 1.984E-013 atm-m3/mole (2.011E-008 Pa-m3/mole)
VP: 3.98E-014 mm Hg (source: MPBPVP)
WS: 0.128 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.67 (KowWin est)
Log Kaw used: -12.735 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.405
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4522
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5738 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5498 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6291
Biowin6 (MITI Non-Linear Model): 0.2324
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0235
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): 8.43E-010 Pa (6.32E-012 mm Hg)
Log Koa (Koawin est ): 18.405
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.56E+003
Octanol/air (Koa) model: 6.24E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 292.9611 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 308.1611 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 26.287 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 24.991 Min (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 = 63.471 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 41.256 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.54E+004 L/kg (MCI method)
Log Koc: 4.187 (MCI method)
Koc : 1754 L/kg (Kow method)
Log Koc: 3.244 (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 = 2.037 (BCF = 108.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4910 days (HL = 3.098 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.053 (BCF = 1129)
Log BAF Arnot-Gobas method (upper trophic) = 3.139 (BAF = 1378)
log Kow used: 5.67 (estimated)
Volatilization from Water:
Henry LC: 1.09E-019 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.184E+016 hours (4.933E+014 days)
Half-Life from Model Lake : 1.291E+017 hours (5.381E+015 days)
Removal In Wastewater Treatment:
Total removal: 90.08 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.33 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 1.58e-007 0.479 1000
Water 9.82 900 1000
Soil 81.6 1.8e+003 1000
Sediment 8.55 8.1e+003 0
Persistence Time: 2.01e+003 hr