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CAS Number: 1806-26-4
SMILES : Oc(ccc(c1)CCCCCCCC)c1
CHEM : Phenol, 4-octyl-
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 82.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.76E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.013 (Modified Grain method)
Subcooled liquid VP: 0.000348 mm Hg (25 deg C, Mod-Grain method)
: 0.0464 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.114
log Kow used: 5.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.2217 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.50E-006 atm-m3/mole (4.56E-001 Pa-m3/mole)
Group Method: 8.68E-006 atm-m3/mole (8.79E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.509E-006 atm-m3/mole (8.622E-001 Pa-m3/mole)
VP: 9.76E-005 mm Hg (source: MPBPVP)
WS: 3.11 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.50 (KowWin est)
Log Kaw used: -3.735 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.235
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9282
Biowin2 (Non-Linear Model) : 0.9680
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0231 (weeks )
Biowin4 (Primary Survey Model) : 3.7903 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4366
Biowin6 (MITI Non-Linear Model): 0.5025
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1719
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): 0.0464 Pa (0.000348 mm Hg)
Log Koa (Koawin est ): 9.235
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.47E-005
Octanol/air (Koa) model: 0.000422
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00233
Mackay model : 0.00515
Octanol/air (Koa) model: 0.0326
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.2733 E-12 cm3/molecule-sec
Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.553 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00374 (Junge-Pankow, Mackay avg)
0.0326 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.099E+004 L/kg (MCI method)
Log Koc: 4.322 (MCI method)
Koc : 1.362E+004 L/kg (Kow method)
Log Koc: 4.134 (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 v3.00):
Log BCF from regression-based method = 1.920 (BCF = 83.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0545 days (HL = 1.134 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.646 (BCF = 442.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.655 (BAF = 451.8)
log Kow used: 5.50 (estimated)
Volatilization from Water:
Henry LC: 8.68E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 98.35 hours (4.098 days)
Half-Life from Model Lake : 1193 hours (49.73 days)
Removal In Wastewater Treatment:
Total removal: 88.29 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.51 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.449 5.11 1000
Water 20.5 360 1000
Soil 66.8 720 1000
Sediment 12.3 3.24e+003 0
Persistence Time: 519 hr