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CAS Number: 16610-63-2
SMILES : CCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
CHEM :
MOL FOR: C12 H28 O7 P2
MOL WT : 346.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.90
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): 1.371
log Kow used: 4.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45968 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.66E-024 atm-m3/mole (1.69E-019 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: 6.847E-012 atm-m3/mole (6.937E-007 Pa-m3/mole)
VP: 2.06E-011 mm Hg (source: MPBPVP)
WS: 1.37 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.90 (KowWin est)
Log Kaw used: -22.168 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.068
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5072
Biowin2 (Non-Linear Model) : 0.1433
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5201 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4637 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2441
Biowin6 (MITI Non-Linear Model): 0.0596
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3645
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 ): 27.068
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 257
Octanol/air (Koa) model: 2.87E+014
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 = 17.6860 E-12 cm3/molecule-sec
Half-Life = 0.605 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.257 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 : 591.4 L/kg (MCI method)
Log Koc: 2.772 (MCI method)
Koc : 2125 L/kg (Kow method)
Log Koc: 3.327 (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 v3.01):
Log BCF from regression-based method = 1.528 (BCF = 33.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6955 days (HL = 0.2016 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.927 (BCF = 84.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.927 (BAF = 84.58)
log Kow used: 4.90 (estimated)
Volatilization from Water:
Henry LC: 1.66E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.563E+020 hours (2.735E+019 days)
Half-Life from Model Lake : 7.16E+021 hours (2.983E+020 days)
Removal In Wastewater Treatment:
Total removal: 74.28 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 73.63 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 1.24e-013 14.5 1000
Water 12.3 900 1000
Soil 87.3 1.8e+003 1000
Sediment 0.401 8.1e+003 0
Persistence Time: 1.8e+003 hr