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CAS Number: 3158-56-3

SMILES : Oc(cc(O)cc1CCCCCCCCCCCCCCC)c1

CHEM : 1,3-Benzenediol, 5-pentadecyl-

MOL FOR: C21 H36 O2

MOL WT : 320.52

------------------------------ 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) = 8.46

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

Boiling Pt (deg C): 430.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 170.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.9E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 2.54E-007 (Modified Grain method)

Subcooled liquid VP: 6.1E-008 mm Hg (25 deg C, Mod-Grain method)

: 8.13E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.002126

log Kow used: 8.46 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0081619 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 3.40E-009 atm-m3/mole (3.44E-004 Pa-m3/mole)

Group Method: 1.20E-008 atm-m3/mole (1.21E-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: 3.769E-007 atm-m3/mole (3.819E-002 Pa-m3/mole)

VP: 1.9E-009 mm Hg (source: MPBPVP)

WS: 0.00213 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.46 (KowWin est)

Log Kaw used: -6.857 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.317

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9897

Biowin2 (Non-Linear Model) : 0.9367

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8271 (weeks )

Biowin4 (Primary Survey Model) : 3.6652 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4988

Biowin6 (MITI Non-Linear Model): 0.5220

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5300

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): 8.13E-006 Pa (6.1E-008 mm Hg)

Log Koa (Koawin est ): 15.317

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

Mackay model : 0.369

Octanol/air (Koa) model: 509

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.93

Mackay model : 0.967

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 219.7015 E-12 cm3/molecule-sec

Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.584 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.949 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.8E+006 L/kg (MCI method)

Log Koc: 6.255 (MCI method)

Koc : 8.675E+005 L/kg (Kow method)

Log Koc: 5.938 (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 = 2.814 (BCF = 652.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1008 days (HL = 1.261 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.978 (BCF = 9.513)

Log BAF Arnot-Gobas method (upper trophic) = 1.544 (BAF = 35.02)

log Kow used: 8.46 (estimated)

Volatilization from Water:

Henry LC: 1.2E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 8.735E+004 hours (3640 days)

Half-Life from Model Lake : 9.531E+005 hours (3.971E+004 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.0709 1.17 1000

Water 12.7 360 1000

Soil 50 720 1000

Sediment 37.3 3.24e+003 0

Persistence Time: 732 hr

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