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CAS Number: 1987-50-4

SMILES : Oc(ccc(c1)CCCCCCC)c1

CHEM : Phenol, 4-heptyl-

MOL FOR: C13 H20 O1

MOL WT : 192.30

------------------------------ 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) = 5.01

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 296.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 73.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000279 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0372 (Modified Grain method)

Subcooled liquid VP: 0.000801 mm Hg (25 deg C, Mod-Grain method)

: 0.107 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 9.645

log Kow used: 5.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 16.759 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.39E-006 atm-m3/mole (3.43E-001 Pa-m3/mole)

Group Method: 6.14E-006 atm-m3/mole (6.23E-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: 7.319E-006 atm-m3/mole (7.416E-001 Pa-m3/mole)

VP: 0.000279 mm Hg (source: MPBPVP)

WS: 9.64 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 5.01 (KowWin est)

Log Kaw used: -3.858 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.868

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9349

Biowin2 (Non-Linear Model) : 0.9736

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0541 (weeks )

Biowin4 (Primary Survey Model) : 3.8105 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4289

Biowin6 (MITI Non-Linear Model): 0.4963

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1459

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): 0.107 Pa (0.000801 mm Hg)

Log Koa (Koawin est ): 8.868

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.81E-005

Octanol/air (Koa) model: 0.000181

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00101

Mackay model : 0.00224

Octanol/air (Koa) model: 0.0143

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 48.8603 E-12 cm3/molecule-sec

Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.627 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00163 (Junge-Pankow, Mackay avg)

0.0143 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.152E+004 L/kg (MCI method)

Log Koc: 4.061 (MCI method)

Koc : 7297 L/kg (Kow method)

Log Koc: 3.863 (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 = 2.970 (BCF = 934.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0847 days (HL = 0.8229 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.520 (BCF = 331)

Log BAF Arnot-Gobas method (upper trophic) = 2.521 (BAF = 332.2)

log Kow used: 5.01 (estimated)

Volatilization from Water:

Henry LC: 6.14E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 133.6 hours (5.569 days)

Half-Life from Model Lake : 1574 hours (65.59 days)

Removal In Wastewater Treatment:

Total removal: 78.04 percent

Total biodegradation: 0.68 percent

Total sludge adsorption: 77.30 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.48 5.25 1000

Water 22 360 1000

Soil 70 720 1000

Sediment 7.5 3.24e+003 0

Persistence Time: 496 hr

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