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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