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CAS Number: 187166-40-1
SMILES : CCC1CCCC(C(C(=O)C2=CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5C(C(C(C(O5)C)OC)OCC
)OC)C)OC6CCC(C(O6)C)N(C)C
CHEM :
MOL FOR: C42 H69 N1 O10
MOL WT : 748.02
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 784.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 345.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.89E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 2.52E-017 (Modified Grain method)
Subcooled liquid VP: 8.53E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.14E-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): 0.06464
log Kow used: 4.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0774 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Esters
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-023 atm-m3/mole (1.28E-018 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: 2.878E-018 atm-m3/mole (2.916E-013 Pa-m3/mole)
VP: 1.89E-019 mm Hg (source: MPBPVP)
WS: 0.0646 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.01 (KowWin est)
Log Kaw used: -21.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.298
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -2.0643
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3484 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6191 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.6087
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.5267
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): 1.14E-013 Pa (8.53E-016 mm Hg)
Log Koa (Koawin est ): 25.298
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.64E+007
Octanol/air (Koa) model: 4.88E+012
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 = 381.7947 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.171 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
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 : 5.136E+004 L/kg (MCI method)
Log Koc: 4.711 (MCI method)
Koc : 374.6 L/kg (Kow method)
Log Koc: 2.574 (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 = 2.311 (BCF = 204.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3990 days (HL = 2.506 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.723 (BCF = 528.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.724 (BAF = 529.8)
log Kow used: 4.01 (estimated)
Volatilization from Water:
Henry LC: 1.26E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.271E+020 hours (5.295E+018 days)
Half-Life from Model Lake : 1.386E+021 hours (5.777E+019 days)
Removal In Wastewater Treatment:
Total removal: 30.52 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 30.20 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 5.67e-008 0.57 1000
Water 2.73 4.32e+003 1000
Soil 80.8 8.64e+003 1000
Sediment 16.5 3.89e+004 0
Persistence Time: 9.74e+003 hr