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CAS Number: 10054-29-2
SMILES : O=P(OCCCCCCCCCCCCCC)(O)O
CHEM : 1-Tetradecanol, dihydrogen phosphate
MOL FOR: C14 H31 O4 P1
MOL WT : 294.37
------------------------------ 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) = 5.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 431.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.27E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.03E-007 (Modified Grain method)
Subcooled liquid VP: 8.64E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1902
log Kow used: 5.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0984 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.67E-011 atm-m3/mole (9.80E-006 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: 4.623E-009 atm-m3/mole (4.684E-004 Pa-m3/mole)
VP: 2.27E-009 mm Hg (source: MPBPVP)
WS: 0.19 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.67 (KowWin est)
Log Kaw used: -8.403 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.073
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7158
Biowin2 (Non-Linear Model) : 0.6620
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8470 (weeks )
Biowin4 (Primary Survey Model) : 3.6921 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4792
Biowin6 (MITI Non-Linear Model): 0.4086
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7767
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): 1.15E-006 Pa (8.64E-009 mm Hg)
Log Koa (Koawin est ): 14.073
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.6
Octanol/air (Koa) model: 29
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.989
Mackay model : 0.995
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.6904 E-12 cm3/molecule-sec
Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.154 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6748 L/kg (MCI method)
Log Koc: 3.829 (MCI method)
Koc : 1.461E+004 L/kg (Kow method)
Log Koc: 4.165 (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 = 2.034 (BCF = 108.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0445 days (HL = 1.108 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.625 (BCF = 421.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.638 (BAF = 434.3)
log Kow used: 5.67 (estimated)
Volatilization from Water:
Henry LC: 9.67E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.039E+007 hours (4.328E+005 days)
Half-Life from Model Lake : 1.133E+008 hours (4.722E+006 days)
Removal In Wastewater Treatment:
Total removal: 90.08 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.33 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 0.118 6.31 1000
Water 17 360 1000
Soil 79.5 720 1000
Sediment 3.39 3.24e+003 0
Persistence Time: 709 hr