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CAS Number: 104-40-5

SMILES : Oc(ccc(c1)CCCCCCCCC)c1

CHEM : Phenol, 4-nonyl-

MOL FOR: C15 H24 O1

MOL WT : 220.36

------------------------------ 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) = 5.99

Log Kow (Exper. database match) = 5.76

Exper. Ref: ITOKAWA,H ET AL. (1989)

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

Boiling Pt (deg C): 324.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 91.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000686 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0914 (Modified Grain method)

MP (exp database): 42 deg C

BP (exp database): 293-297 deg C

VP (exp database): 2.36E-05 mm Hg (3.15E-003 Pa) at 25 deg C

Subcooled liquid VP: 3.48E-005 mm Hg (25 deg C, exp database VP )

: 0.00463 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 1.57

log Kow used: 5.76 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 7 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 6.35 mg/L (25 deg C)

Exper. Ref: SHIU,WY ET AL. (1990)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.6194 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 5.97E-006 atm-m3/mole (6.05E-001 Pa-m3/mole)

Group Method: 1.23E-005 atm-m3/mole (1.24E+000 Pa-m3/mole)

Exper Database: 3.40E-05 atm-m3/mole (3.45E+000 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: 1.267E-004 atm-m3/mole (1.284E+001 Pa-m3/mole)

VP: 0.000686 mm Hg (source: MPBPVP)

WS: 1.57 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.76 (exp database)

Log Kaw used: -2.857 (exp database)

Log Koa (KOAWIN v1.10 estimate): 8.617

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9215

Biowin2 (Non-Linear Model) : 0.9612

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9921 (weeks )

Biowin4 (Primary Survey Model) : 3.7700 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4443

Biowin6 (MITI Non-Linear Model): 0.5086

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1979

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): 0.00464 Pa (3.48E-005 mm Hg)

Log Koa (Koawin est ): 8.617

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

Mackay model : 0.000647

Octanol/air (Koa) model: 0.000102

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0228

Mackay model : 0.0492

Octanol/air (Koa) model: 0.00806

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 51.6864 E-12 cm3/molecule-sec

Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.483 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.036 (Junge-Pankow, Mackay avg)

0.00806 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.826E+004 L/kg (MCI method)

Log Koc: 4.583 (MCI method)

Koc : 1.897E+004 L/kg (Kow method)

Log Koc: 4.278 (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 = 2.093 (BCF = 123.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1233 days (HL = 1.328 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.344 (BCF = 221)

Log BAF Arnot-Gobas method (upper trophic) = 2.349 (BAF = 223.4)

log Kow used: 5.76 (expkow database)

Volatilization from Water:

Henry LC: 3.4E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 27.08 hours (1.128 days)

Half-Life from Model Lake : 419.9 hours (17.49 days)

Removal In Wastewater Treatment:

Total removal: 90.82 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 89.99 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 0.439 4.97 1000

Water 17.7 360 1000

Soil 63.3 720 1000

Sediment 18.6 3.24e+003 0

Persistence Time: 547 hr

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