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CAS Number: 29545-47-9
SMILES : CCCCCCC1(N(C(CO1)(C)C)O)CCCCCCCCCCC(=O)O
CHEM :
MOL FOR: C22 H43 N1 O4
MOL WT : 385.59
------------------------------ 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) = 7.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 531.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 227.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.33E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.77E-011 (Modified Grain method)
Subcooled liquid VP: 1.97E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.63E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.006044
log Kow used: 7.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.41812 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.19E-012 atm-m3/mole (4.24E-007 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: 1.116E-011 atm-m3/mole (1.131E-006 Pa-m3/mole)
VP: 1.33E-013 mm Hg (source: MPBPVP)
WS: 0.00604 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.25 (KowWin est)
Log Kaw used: -9.766 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.016
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0299
Biowin2 (Non-Linear Model) : 0.0011
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5771 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6294 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6451
Biowin6 (MITI Non-Linear Model): 0.4892
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1895
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): 2.63E-009 Pa (1.97E-011 mm Hg)
Log Koa (Koawin est ): 17.016
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E+003
Octanol/air (Koa) model: 2.55E+004
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 = 97.1025 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.322 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 2.349E+004 L/kg (MCI method)
Log Koc: 4.371 (MCI method)
Koc : 1.076E+004 L/kg (Kow method)
Log Koc: 4.032 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6901 days (HL = 4.898 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.621 (BCF = 417.6)
Log BAF Arnot-Gobas method (upper trophic) = 3.781 (BAF = 6043)
log Kow used: 7.25 (estimated)
Volatilization from Water:
Henry LC: 4.19E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.744E+008 hours (1.143E+007 days)
Half-Life from Model Lake : 2.993E+009 hours (1.247E+008 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 0.0839 2.64 1000
Water 14.3 900 1000
Soil 75.2 1.8e+003 1000
Sediment 10.4 8.1e+003 0
Persistence Time: 1.28e+003 hr