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CAS Number: 56180-94-0
SMILES : O1C(O)C(O)C(O)C(OC2OC(CO)C(OC3OC(C)C(NC4C=C(CO)C(O)C(O)C4O)C(O)C3O)C(
O)C2O)C1CO
CHEM :
MOL FOR: C25 H43 N1 O18
MOL WT : 645.62
------------------------------ 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) = -8.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 980.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.23E-032 (Modified Grain method)
VP (Pa, 25 deg C) : 6.97E-030 (Modified Grain method)
Subcooled liquid VP: 2.68E-028 mm Hg (25 deg C, Mod-Grain method)
: 3.57E-026 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: -8.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Alcohols
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.10E-036 atm-m3/mole (3.14E-031 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: 8.495E-037 atm-m3/mole (8.608E-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: -8.08 (KowWin est)
Log Kaw used: -33.897 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.817
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9207
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.8331 (days )
Biowin4 (Primary Survey Model) : 4.5937 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3182
Biowin6 (MITI Non-Linear Model): 0.0067
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 2.1275
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): 3.57E-026 Pa (2.68E-028 mm Hg)
Log Koa (Koawin est ): 25.817
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.4E+019
Octanol/air (Koa) model: 1.61E+013
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 = 457.8007 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.822 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
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 : 9892 L/kg (MCI method)
Log Koc: 3.995 (MCI method)
Koc : 1.369E-005 L/kg (Kow method)
Log Koc: -4.864 (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) = -5.4601 days (HL = 3.467e-006 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: -8.08 (estimated)
Volatilization from Water:
Henry LC: 3.1E-036 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.799E+032 hours (2E+031 days)
Half-Life from Model Lake : 5.235E+033 hours (2.181E+032 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 3.41e-006 0.299 1000
Water 20.8 55.9 1000
Soil 78.1 112 1000
Sediment 1.14 503 0
Persistence Time: 131 hr