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CAS Num: 000068-19-9
SMILES : N6(C7(C(C(C6=C(C1=NC(=CC3=NC(=C(C8=NC7C(C8(CCC(=O)NCC(OP(=O)(OC2C(C(n
4c5c(cc(c(c5)C)C)nc4)OC2CO)O)O)C)C)CC(=O)N)C)C(C3(C)C)CCC(=O)N)C(C1(C
C(=O)N)C)CCC(=O)N)C)CCC(=O)N)(CC(=O)N)C)C)[Co]C(#N)
CHEM : VITAMIN B12
MOL FOR: C63 H89 N14 O14 P1 Co1
MOL WT : 1356.40
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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)
MP (exp database): > 300 deg C
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): 5.446e-007
log Kow used: 3.57 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.25e+004 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39.103 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
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: 6.751E-005 atm-m3/mole (6.840E+000 Pa-m3/mole)
VP: 2.06E-011 mm Hg (source: MPBPVP)
WS: 5.45E-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) : 0.7326
Biowin2 (Non-Linear Model) : 0.0023
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): -1.0768 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6737 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.9537
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -6.0944
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 = 366.0676 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.037 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 15.924999 E-17 cm3/molecule-sec
Half-Life = 0.072 Days (at 7E11 mol/cm3)
Half-Life = 1.727 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: 13.284 (MCI method)
Koc : 300.4 L/kg (Kow method)
Log Koc: 2.478 (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 = 0.945 (BCF = 8.811 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.2667 days (HL = 5.411e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.819 (BCF = 6.585)
Log BAF Arnot-Gobas method (upper trophic) = 0.819 (BAF = 6.585)
log Kow used: 3.57 (estimated)
Volatilization from Water:
Henry LC: 6.75E-005 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 35.7 hours (1.487 days)
Half-Life from Model Lake : 698.3 hours (29.09 days)
Removal In Wastewater Treatment:
Total removal: 17.45 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.30 percent
Total to Air: 2.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00215 0.499 1000
Water 0.697 4.32e+003 1000
Soil 39 8.64e+003 1000
Sediment 60.3 3.89e+004 0
Persistence Time: 1.08e+004 hr