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CAS Number: 28805-86-9
SMILES : c1ccc(OCCCC)cc1
CHEM : butylphenol
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 211.39 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.218 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 29.1 (Mean VP of Antoine & Grain methods)
MP (exp database): -19.4 deg C
BP (exp database): 210 deg C
VP (exp database): 2.96E-01 mm Hg (3.95E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 70.76
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29.67 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.46E-004 atm-m3/mole (7.56E+001 Pa-m3/mole)
Group Method: 1.17E-002 atm-m3/mole (1.19E+003 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: 6.090E-004 atm-m3/mole (6.170E+001 Pa-m3/mole)
VP: 0.218 mm Hg (source: MPBPVP)
WS: 70.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -1.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.066
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0445
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1294 (weeks )
Biowin4 (Primary Survey Model) : 3.9821 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6502
Biowin6 (MITI Non-Linear Model): 0.8054
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4358
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 39.5 Pa (0.296 mm Hg)
Log Koa (Koawin est ): 5.066
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.6E-008
Octanol/air (Koa) model: 2.86E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.75E-006
Mackay model : 6.08E-006
Octanol/air (Koa) model: 2.29E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.8488 E-12 cm3/molecule-sec
Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.792 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.41E-006 (Junge-Pankow, Mackay avg)
2.29E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 565.4 L/kg (MCI method)
Log Koc: 2.752 (MCI method)
Koc : 880.3 L/kg (Kow method)
Log Koc: 2.945 (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 = 2.007 (BCF = 101.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2487 days (HL = 0.564 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.161 (BCF = 144.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.161 (BAF = 144.8)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 0.0117 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.312 hours
Half-Life from Model Lake : 117.1 hours (4.878 days)
Removal In Wastewater Treatment:
Total removal: 83.29 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 8.82 percent
Total to Air: 74.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5 7.58 1000
Water 42.4 360 1000
Soil 51.6 720 1000
Sediment 0.923 3.24e+003 0
Persistence Time: 147 hr