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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

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