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CAS Number: 6640-03-5
SMILES : O=P(OCCCCCCCCCCCCCC)(OCCCCCCCCCCCCCC)O
CHEM : 1-Tetradecanol, hydrogen phosphate
MOL FOR: C28 H59 O4 P1
MOL WT : 490.75
------------------------------ 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) = 12.11
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): 1.78E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.38E-008 (Modified Grain method)
Subcooled liquid VP: 7.58E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.01E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.728e-008
log Kow used: 12.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.9075e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-006 atm-m3/mole (1.25E-001 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: 3.083E-003 atm-m3/mole (3.124E+002 Pa-m3/mole)
VP: 1.78E-010 mm Hg (source: MPBPVP)
WS: 3.73E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.11 (KowWin est)
Log Kaw used: -4.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.409
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7308
Biowin2 (Non-Linear Model) : 0.4323
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7113 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6778 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5378
Biowin6 (MITI Non-Linear Model): 0.3927
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7172
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): 1.01E-007 Pa (7.58E-010 mm Hg)
Log Koa (Koawin est ): 16.409
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 29.7
Octanol/air (Koa) model: 6.3E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 80.9609 E-12 cm3/molecule-sec
Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.585 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.235E+007 L/kg (MCI method)
Log Koc: 7.510 (MCI method)
Koc : 5.332E+007 L/kg (Kow method)
Log Koc: 7.727 (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 = 0.795 (BCF = 6.234 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1140 days (HL = 130 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.020 (BCF = 1.047)
Log BAF Arnot-Gobas method (upper trophic) = 2.623 (BAF = 419.3)
log Kow used: 12.11 (estimated)
Volatilization from Water:
Henry LC: 1.23E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1057 hours (44.03 days)
Half-Life from Model Lake : 1.171E+004 hours (488.1 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.112 3.17 1000
Water 16.5 900 1000
Soil 82.9 1.8e+003 1000
Sediment 0.495 8.1e+003 0
Persistence Time: 1.15e+003 hr