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CAS Number: 13422-51-0
SMILES : N4=C5C(=C6N=C(C(C6(CC(=O)N)C)CCC(=O)N)C=C7N=C(C(C7(CCC(=O)N)C)C)C(=C8
NC(C4(C(C5CCC(=O)N)(CC(=O)N)C)C)C(C8CCC(=O)NCC(OP(=O)(OC1C(C(n2c3c(cc
(c(c3)C)C)nc2)OC1CO)O)O)C)(CC(=O)N)C)C)C
CHEM : HYDROXOCOBALAMIN
MOL FOR: C62 H90 N13 O14 P1
MOL WT : 1272.46
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.74E-009 (Modified Grain method)
Subcooled liquid VP: 8.76E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.336e-007
log Kow used: 5.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.5016 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Imidazoles
Amides
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 2.582E-004 atm-m3/mole (2.616E+001 Pa-m3/mole)
VP: 2.06E-011 mm Hg (source: MPBPVP)
WS: 1.34E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9264
Biowin2 (Non-Linear Model) : 0.0226
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): -0.8669 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8381 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.6707
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -5.9171
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): 1.17E-008 Pa (8.76E-011 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 257
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 346.4150 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.231 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.706249 E-17 cm3/molecule-sec
Half-Life = 0.132 Days (at 7E11 mol/cm3)
Half-Life = 3.159 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 13.194 (MCI method)
Koc : 1075 L/kg (Kow method)
Log Koc: 3.031 (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 v3.00):
Log BCF from regression-based method = 0.698 (BCF = 4.984 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.1198 days (HL = 7.589e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.089 (BCF = 12.27)
Log BAF Arnot-Gobas method (upper trophic) = 1.089 (BAF = 12.27)
log Kow used: 5.28 (estimated)
Volatilization from Water:
Henry LC: 0.000258 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 11.73 hours
Half-Life from Model Lake : 427.1 hours (17.79 days)
Removal In Wastewater Treatment:
Total removal: 85.16 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 83.28 percent
Total to Air: 1.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00257 0.6 1000
Water 0.696 4.32e+003 1000
Soil 39.1 8.64e+003 1000
Sediment 60.2 3.89e+004 0
Persistence Time: 1.08e+004 hr