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CAS Number: 783306-37-6
SMILES : c1cc(ccc1C=Cc2cc(cc(c2)OP(=O)(O)O([Na]))OP(=O)(O)O([Na]))OP(=O)(O)O([
Na])
CHEM :
MOL FOR: C14 H12 O12 P3 Na3
MOL WT : 534.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -5.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.74E-009 (Modified Grain method)
Subcooled liquid VP: 8.76E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -5.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8308e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.82E-034 atm-m3/mole (5.90E-029 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: 1.448E-017 atm-m3/mole (1.467E-012 Pa-m3/mole)
VP: 2.06E-011 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: -5.17 (KowWin est)
Log Kaw used: -31.624 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.454
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5247
Biowin2 (Non-Linear Model) : 0.0256
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1645 (months )
Biowin4 (Primary Survey Model) : 3.1723 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.6108
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0210
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-008 Pa (8.76E-011 mm Hg)
Log Koa (Koawin est ): 26.454
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 257
Octanol/air (Koa) model: 6.98E+013
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 = 66.5158 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 74.1158 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.930 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.732 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 1.115E+005 L/kg (MCI method)
Log Koc: 5.047 (MCI method)
Koc : 0.006905 L/kg (Kow method)
Log Koc: -2.161 (Kow method)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.793 (BCF = 6.203 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1756 days (HL = 0.06675 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.640 (BCF = 4.367)
Log BAF Arnot-Gobas method (upper trophic) = 0.640 (BAF = 4.367)
log Kow used: 1.71 (estimated)
Volatilization from Water:
Henry LC: 5.82E-034 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.325E+030 hours (9.687E+028 days)
Half-Life from Model Lake : 2.536E+031 hours (1.057E+030 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 1.88e-023 1.39 1000
Water 4.3 1.44e+003 1000
Soil 62.9 2.88e+003 1000
Sediment 32.8 1.3e+004 0
Persistence Time: 4.18e+003 hr