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CAS Num: 000136-77-6

SMILES : Oc(c(ccc1O)CCCCCC)c1

CHEM : 1,3-Benzenediol, 4-hexyl-

MOL FOR: C12 H18 O2

MOL WT : 194.28

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.04

Log Kow (Exper. database match) = 3.45

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 324.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 107.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.18E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00157 (Modified Grain method)

MP (exp database): 68 deg C

BP (exp database): 334 deg C

Subcooled liquid VP: 2.98E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00398 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 201.3

log Kow used: 3.45 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 500 mg/L (18 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 336.92 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : 2.65E-010 atm-m3/mole (2.69E-005 Pa-m3/mole)

Group Method: 5.35E-010 atm-m3/mole (5.42E-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: 1.498E-008 atm-m3/mole (1.518E-003 Pa-m3/mole)

VP: 1.18E-005 mm Hg (source: MPBPVP)

WS: 201 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.45 (exp database)

Log Kaw used: -7.965 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.415

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0498

Biowin2 (Non-Linear Model) : 0.9889

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1061 (weeks )

Biowin4 (Primary Survey Model) : 3.8474 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4297

Biowin6 (MITI Non-Linear Model): 0.4669

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2961

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): 0.00397 Pa (2.98E-005 mm Hg)

Log Koa (Koawin est ): 11.415

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

Mackay model : 0.000755

Octanol/air (Koa) model: 0.0638

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0265

Mackay model : 0.057

Octanol/air (Koa) model: 0.836

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 206.9841 E-12 cm3/molecule-sec

Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.620 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0418 (Junge-Pankow, Mackay avg)

0.836 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8284 L/kg (MCI method)

Log Koc: 3.918 (MCI method)

Koc : 1469 L/kg (Kow method)

Log Koc: 3.167 (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 v3.00):

Log BCF from regression-based method = 1.943 (BCF = 87.76 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3315 days (HL = 0.04662 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.278 (BCF = 18.98)

Log BAF Arnot-Gobas method (upper trophic) = 1.278 (BAF = 18.98)

log Kow used: 3.45 (expkow database)

Volatilization from Water:

Henry LC: 5.35E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.525E+006 hours (6.356E+004 days)

Half-Life from Model Lake : 1.664E+007 hours (6.934E+005 days)

Removal In Wastewater Treatment:

Total removal: 11.94 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.77 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 0.00846 1.24 1000

Water 15.7 360 1000

Soil 80.3 720 1000

Sediment 3.92 3.24e+003 0

Persistence Time: 775 hr

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