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CAS Number: 14116-68-8
SMILES : CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)O)CO)CO)O)CO)O)OC4C(C
(C(C(O4)CO)O)O)O
CHEM :
MOL FOR: C26 H45 N1 O21
MOL WT : 707.64
------------------------------ 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) = -7.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1093.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.43E-036 (Modified Grain method)
VP (Pa, 25 deg C) : 4.58E-034 (Modified Grain method)
Subcooled liquid VP: 1.76E-032 mm Hg (25 deg C, Mod-Grain method)
: 2.34E-030 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -7.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.43E-043 atm-m3/mole (3.48E-038 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: 9.311E-037 atm-m3/mole (9.434E-032 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -7.27 (KowWin est)
Log Kaw used: -40.853 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 33.583
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2528
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6001 (days-weeks )
Biowin4 (Primary Survey Model) : 4.6469 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2856
Biowin6 (MITI Non-Linear Model): 0.0038
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0068
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.35E-030 Pa (1.76E-032 mm Hg)
Log Koa (Koawin est ): 33.583
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.28E+024
Octanol/air (Koa) model: 9.4E+020
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 = 320.1913 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.052 Min
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 : 278.1 L/kg (MCI method)
Log Koc: 2.444 (MCI method)
Koc : 2.637E-005 L/kg (Kow method)
Log Koc: -4.579 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -6.4337 days (HL = 3.684e-007 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -7.27 (estimated)
Volatilization from Water:
Henry LC: 3.43E-043 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.541E+039 hours (1.892E+038 days)
Half-Life from Model Lake : 4.954E+040 hours (2.064E+039 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.63e-009 0.802 1000
Water 19 208 1000
Soil 80.8 416 1000
Sediment 0.184 1.87e+003 0
Persistence Time: 461 hr