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CAS Num: 000083-88-5
SMILES : Cc1c(C)cc2N=C3C(=O)NC(=O)N=C3N(CC(O)C(O)C(O)CO)c2c1
CHEM : Riboflavin
MOL FOR: C17 H20 N4 O6
MOL WT : 376.37
------------------------------ 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) = -1.05
Log Kow (Exper. database match) = -1.46
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 709.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 310.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 2.89E-019 (Modified Grain method)
MP (exp database): 280 dec deg C
Subcooled liquid VP: 1.43E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.9E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3702
log Kow used: -1.46 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 84.7 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.6683e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.59E-019 atm-m3/mole (3.64E-014 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: 2.903E-025 atm-m3/mole (2.941E-020 Pa-m3/mole)
VP: 2.17E-021 mm Hg (source: MPBPVP)
WS: 3.7E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.46 (exp database)
Log Kaw used: -16.833 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.373
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3126
Biowin2 (Non-Linear Model) : 0.9641
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8576 (weeks )
Biowin4 (Primary Survey Model) : 3.6855 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2832
Biowin6 (MITI Non-Linear Model): 0.0517
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0128
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): 1.91E-016 Pa (1.43E-018 mm Hg)
Log Koa (Koawin est ): 15.373
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.57E+010
Octanol/air (Koa) model: 579
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 = 247.3547 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.519 Hrs
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 : 417.3 L/kg (MCI method)
Log Koc: 2.620 (MCI method)
Koc : 0.1681 L/kg (Kow method)
Log Koc: -0.774 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.1930 days (HL = 6.412e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8937)
log Kow used: -1.46 (expkow database)
Volatilization from Water:
Henry LC: 3.59E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.164E+015 hours (1.318E+014 days)
Half-Life from Model Lake : 3.452E+016 hours (1.438E+015 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 0.0976 1.04 1000
Water 24.7 360 1000
Soil 74.8 720 1000
Sediment 0.419 3.24e+003 0
Persistence Time: 475 hr