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CAS Number: 30538-92-2
SMILES : CC1(CC(CC(N1O)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)O)(C)C)C
CHEM :
MOL FOR: C28 H52 N2 O6
MOL WT : 512.74
------------------------------ 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) = 5.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 635.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 275.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.19E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 5.59E-016 (Modified Grain method)
Subcooled liquid VP: 2.44E-015 mm Hg (25 deg C, Mod-Grain method)
: 3.26E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.007393
log Kow used: 5.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4911 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 : 6.38E-018 atm-m3/mole (6.46E-013 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: 3.824E-016 atm-m3/mole (3.874E-011 Pa-m3/mole)
VP: 4.19E-018 mm Hg (source: MPBPVP)
WS: 0.00739 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.74 (KowWin est)
Log Kaw used: -15.584 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.324
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1161
Biowin2 (Non-Linear Model) : 0.0472
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4980 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9521 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6471
Biowin6 (MITI Non-Linear Model): 0.1810
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9869
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): 3.25E-013 Pa (2.44E-015 mm Hg)
Log Koa (Koawin est ): 21.324
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.22E+006
Octanol/air (Koa) model: 5.18E+008
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 = 157.5731 E-12 cm3/molecule-sec
Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.815 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 : 5.445E+005 L/kg (MCI method)
Log Koc: 5.736 (MCI method)
Koc : 7616 L/kg (Kow method)
Log Koc: 3.882 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.103E-002 L/mol-sec
Kb Half-Life at pH 8: 1.991 years
Kb Half-Life at pH 7: 19.910 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.082 (BCF = 120.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2371 days (HL = 0.05793 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.362 (BCF = 23.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.362 (BAF = 23.02)
log Kow used: 5.74 (estimated)
Volatilization from Water:
Henry LC: 6.38E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.078E+014 hours (8.658E+012 days)
Half-Life from Model Lake : 2.267E+015 hours (9.445E+013 days)
Removal In Wastewater Treatment:
Total removal: 90.65 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.89 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 0.00286 1.63 1000
Water 1.17 4.32e+003 1000
Soil 54.1 8.64e+003 1000
Sediment 44.7 3.89e+004 0
Persistence Time: 1.16e+004 hr