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CAS Number: 4724-48-5
SMILES : O=P(O)(O)CCCCCCCC
CHEM : Phosphonic acid, octyl-
MOL FOR: C8 H19 O3 P1
MOL WT : 194.21
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 349.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.5E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000113 (Modified Grain method)
Subcooled liquid VP: 2.6E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000347 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 386
log Kow used: 2.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2916.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.86E-011 atm-m3/mole (8.97E-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: 5.627E-010 atm-m3/mole (5.702E-005 Pa-m3/mole)
VP: 8.5E-007 mm Hg (source: MPBPVP)
WS: 386 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.44 (KowWin est)
Log Kaw used: -8.441 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.881
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7635
Biowin2 (Non-Linear Model) : 0.8904
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0683 (weeks )
Biowin4 (Primary Survey Model) : 3.8366 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4807
Biowin6 (MITI Non-Linear Model): 0.4862
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6207
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): 0.000347 Pa (2.6E-006 mm Hg)
Log Koa (Koawin est ): 10.881
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00865
Octanol/air (Koa) model: 0.0187
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.238
Mackay model : 0.409
Octanol/air (Koa) model: 0.599
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8102 E-12 cm3/molecule-sec
Half-Life = 1.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.084 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.324 (Junge-Pankow, Mackay avg)
0.599 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 101.1 L/kg (MCI method)
Log Koc: 2.005 (MCI method)
Koc : 238.8 L/kg (Kow method)
Log Koc: 2.378 (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 = 1.277 (BCF = 18.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8366 days (HL = 0.1457 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.274 (BCF = 18.8)
Log BAF Arnot-Gobas method (upper trophic) = 1.274 (BAF = 18.8)
log Kow used: 2.44 (estimated)
Volatilization from Water:
Henry LC: 8.86E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.209E+006 hours (3.837E+005 days)
Half-Life from Model Lake : 1.005E+008 hours (4.186E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.94 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.84 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 0.00215 26.2 1000
Water 19.3 360 1000
Soil 80.5 720 1000
Sediment 0.114 3.24e+003 0
Persistence Time: 745 hr