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CAS Num: 000059-30-3

SMILES : NC1=NC(=O)c2nc(CNc3ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc3)cnc2N1

CHEM : Folic acid

MOL FOR: C19 H19 N7 O6

MOL WT : 441.41

------------------------------ 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) = -2.81

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 846.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.17E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 8.23E-018 (Modified Grain method)

MP (exp database): 250 dec deg C

Subcooled liquid VP: 1.73E-017 mm Hg (25 deg C, Mod-Grain method)

: 2.3E-015 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.064e+004

log Kow used: -2.81 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1.6 mg/L (25 deg C)

Exper. Ref: MERCK INDEX (1983)

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-acid

Amides -acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.55E-033 atm-m3/mole (3.59E-028 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: 1.736E-024 atm-m3/mole (1.759E-019 Pa-m3/mole)

VP: 6.17E-020 mm Hg (source: MPBPVP)

WS: 2.06E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -2.81 (KowWin est)

Log Kaw used: -30.838 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 28.028

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4254

Biowin2 (Non-Linear Model) : 0.0433

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6288 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9707 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.3939

Biowin6 (MITI Non-Linear Model): 0.0003

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5122

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): 2.31E-015 Pa (1.73E-017 mm Hg)

Log Koa (Koawin est ): 28.028

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.3E+009

Octanol/air (Koa) model: 2.62E+015

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 = 85.1197 E-12 cm3/molecule-sec

Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.508 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 : 651.3 L/kg (MCI method)

Log Koc: 2.814 (MCI method)

Koc : 0.04367 L/kg (Kow method)

Log Koc: -1.360 (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) = -3.4496 days (HL = 0.0003551 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: -2.81 (estimated)

Volatilization from Water:

Henry LC: 3.55E-033 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.465E+029 hours (1.444E+028 days)

Half-Life from Model Lake : 3.78E+030 hours (1.575E+029 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 2.39e-016 3.02 1000

Water 12.2 900 1000

Soil 87.4 1.8e+003 1000

Sediment 0.439 8.1e+003 0

Persistence Time: 1.81e+003 hr

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