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CAS Num: 000131-13-5
SMILES : c12c(OP(O[Na])(O[Na])=O)c(C)cc(OP(O[Na])(O[Na])=O)c1cccc2
CHEM : Menadiol sodium diphosphate
MOL FOR: C11 H8 O8 P2 Na4
MOL WT : 422.09
------------------------------ 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) = -6.88
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-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.74E-006 (Modified Grain method)
Subcooled liquid VP: 8.76E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -6.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1302e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-023 atm-m3/mole (1.66E-018 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: 1.144E-014 atm-m3/mole (1.159E-009 Pa-m3/mole)
VP: 2.06E-008 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -6.88 (KowWin est)
Log Kaw used: -21.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.294
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6431
Biowin2 (Non-Linear Model) : 0.2388
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3859 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2971 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1994
Biowin6 (MITI Non-Linear Model): 0.0020
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): 1.17E-005 Pa (8.76E-008 mm Hg)
Log Koa (Koawin est ): 14.294
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.257
Octanol/air (Koa) model: 48.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.903
Mackay model : 0.954
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.7430 E-12 cm3/molecule-sec
Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.434 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.928 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1451 L/kg (MCI method)
Log Koc: 3.162 (MCI method)
Koc : 0.0007822 L/kg (Kow method)
Log Koc: -3.107 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Phosphorus esters hydrolysis rates available (see Full Output)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.879 (BCF = 7.575 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3556 days (HL = 0.04409 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.668 (BCF = 4.653)
Log BAF Arnot-Gobas method (upper trophic) = 0.668 (BAF = 4.653)
log Kow used: 1.84 (estimated)
Volatilization from Water:
Henry LC: 1.64E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.335E+019 hours (3.056E+018 days)
Half-Life from Model Lake : 8.001E+020 hours (3.334E+019 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 1.32e-015 4.87 1000
Water 11.5 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.938 8.1e+003 0
Persistence Time: 1.84e+003 hr