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CAS Number: 79-74-3

SMILES : Oc(c(cc(O)c1C(CC)(C)C)C(CC)(C)C)c1

CHEM : 1,4-Benzenediol, 2,5-bis(1,1-dimethylpropyl)-

MOL FOR: C16 H26 O2

MOL WT : 250.38

------------------------------ 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) = 5.83

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

Boiling Pt (deg C): 349.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 124.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.82E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 3.76E-005 (Modified Grain method)

MP (exp database): 180 deg C

Subcooled liquid VP: 1.16E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00154 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.9327

log Kow used: 5.83 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 19.214 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Phenols, Poly

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

Bond Method : 6.85E-010 atm-m3/mole (6.94E-005 Pa-m3/mole)

Group Method: 7.73E-010 atm-m3/mole (7.84E-005 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: 9.961E-008 atm-m3/mole (1.009E-002 Pa-m3/mole)

VP: 2.82E-007 mm Hg (source: MPBPVP)

WS: 0.933 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.83 (KowWin est)

Log Kaw used: -7.553 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.383

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4921

Biowin2 (Non-Linear Model) : 0.1019

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3344 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2590 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3487

Biowin6 (MITI Non-Linear Model): 0.1529

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2872

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): 0.00155 Pa (1.16E-005 mm Hg)

Log Koa (Koawin est ): 13.383

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

Mackay model : 0.00194

Octanol/air (Koa) model: 5.93

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0655

Mackay model : 0.134

Octanol/air (Koa) model: 0.998

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 64.2215 E-12 cm3/molecule-sec

Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.999 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0999 (Junge-Pankow, Mackay avg)

0.998 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.537E+004 L/kg (MCI method)

Log Koc: 4.657 (MCI method)

Koc : 3.045E+004 L/kg (Kow method)

Log Koc: 4.484 (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 = 3.294 (BCF = 1969 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3045 days (HL = 0.4961 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.266 (BCF = 184.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.269 (BAF = 186)

log Kow used: 5.83 (estimated)

Volatilization from Water:

Henry LC: 7.73E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.198E+006 hours (4.994E+004 days)

Half-Life from Model Lake : 1.307E+007 hours (5.448E+005 days)

Removal In Wastewater Treatment:

Total removal: 91.27 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 90.51 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 0.00586 4 1000

Water 8.14 900 1000

Soil 71.9 1.8e+003 1000

Sediment 20 8.1e+003 0

Persistence Time: 2.21e+003 hr

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