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CAS Number: 13007-32-4
SMILES : CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)OC(C(CO)O)C(C(C(=O))O)O)CO)O)CO)OC3C(
C(C(C(O3)CO)O)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) = -8.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1088.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.28E-036 (Modified Grain method)
VP (Pa, 25 deg C) : 7.04E-034 (Modified Grain method)
Subcooled liquid VP: 2.71E-032 mm Hg (25 deg C, Mod-Grain method)
: 3.61E-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: -8.13 (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:
Aldehydes (Mono)
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.61E-040 atm-m3/mole (2.65E-035 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: -8.13 (KowWin est)
Log Kaw used: -37.972 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.842
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8848
Biowin2 (Non-Linear Model) : 0.0387
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6311 (days-weeks )
Biowin4 (Primary Survey Model) : 4.8533 (hours )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.4306
Biowin6 (MITI Non-Linear Model): 0.0783
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5259
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): 3.61E-030 Pa (2.71E-032 mm Hg)
Log Koa (Koawin est ): 29.842
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.3E+023
Octanol/air (Koa) model: 1.71E+017
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 = 300.6650 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.614 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 : 49.33 L/kg (MCI method)
Log Koc: 1.693 (MCI method)
Koc : 6.409E-006 L/kg (Kow method)
Log Koc: -5.193 (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) = -7.2813 days (HL = 5.232e-008 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: -8.13 (estimated)
Volatilization from Water:
Henry LC: 2.61E-040 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.967E+036 hours (2.486E+035 days)
Half-Life from Model Lake : 6.51E+037 hours (2.712E+036 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 8.38e-007 0.854 1000
Water 22.1 208 1000
Soil 77.8 416 1000
Sediment 0.0768 1.87e+003 0
Persistence Time: 444 hr