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CAS Number: 15007-67-7
SMILES : CC(C)C1CCC2(C3CCC45CCCC4C2(C1N5C3)CC(C(=O)C6(COC7(CCC6O7)C)C)OC(=O)C)
C
CHEM :
MOL FOR: C32 H49 N1 O5
MOL WT : 527.75
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 6.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 525.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.43E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.91E-009 (Modified Grain method)
Subcooled liquid VP: 6.1E-009 mm Hg (25 deg C, Mod-Grain method)
: 8.13E-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): 0.0101
log Kow used: 6.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0062389 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 : 7.84E-014 atm-m3/mole (7.95E-009 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: 3.046E-009 atm-m3/mole (3.086E-004 Pa-m3/mole)
VP: 4.43E-011 mm Hg (source: MPBPVP)
WS: 0.0101 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.65 (KowWin est)
Log Kaw used: -11.494 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.144
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.1423
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.8179 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2184 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1489
Biowin6 (MITI Non-Linear Model): 0.0030
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -4.2585
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): 8.13E-007 Pa (6.1E-009 mm Hg)
Log Koa (Koawin est ): 18.144
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.69
Octanol/air (Koa) model: 3.42E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 124.5267 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.031 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6712 L/kg (MCI method)
Log Koc: 3.827 (MCI method)
Koc : 6536 L/kg (Kow method)
Log Koc: 3.815 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec
Kb Half-Life at pH 8: 7.829 years
Kb Half-Life at pH 7: 78.287 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 4.055 (BCF = 1.136e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1398 days (HL = 1.38 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.472 (BCF = 296.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.619 (BAF = 416)
log Kow used: 6.65 (estimated)
Volatilization from Water:
Henry LC: 7.84E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.716E+010 hours (7.148E+008 days)
Half-Life from Model Lake : 1.872E+011 hours (7.798E+009 days)
Removal In Wastewater Treatment:
Total removal: 93.61 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.83 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 2.8e-005 2.06 1000
Water 3.89 4.32e+003 1000
Soil 93.7 8.64e+003 1000
Sediment 2.38 3.89e+004 0
Persistence Time: 8.25e+003 hr