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CAS Num: 008011-48-1

SMILES : Oc1c(OC)cccc1

CHEM : Tar, pine


MOL WT : 124.14

------------------------------ 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) = 1.34

Log Kow (Exper. database match) = 1.32

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

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

Boiling Pt (deg C): 211.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.113 (Modified Grain method)

VP (Pa, 25 deg C) : 15.1 (Modified Grain method)

MP (exp database): 32 deg C

BP (exp database): 205 deg C

VP (exp database): 1.03E-01 mm Hg (1.37E+001 Pa) at 25 deg C

Subcooled liquid VP: 0.121 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 7226

log Kow used: 1.32 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.87e+004 mg/L (15 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 28462 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.32E-008 atm-m3/mole (3.36E-003 Pa-m3/mole)

Group Method: 5.35E-007 atm-m3/mole (5.42E-002 Pa-m3/mole)

Exper Database: 1.20E-06 atm-m3/mole (1.22E-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: 2.554E-006 atm-m3/mole (2.588E-001 Pa-m3/mole)

VP: 0.113 mm Hg (source: MPBPVP)

WS: 7.23E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.32 (exp database)

Log Kaw used: -4.309 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.629

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9362

Biowin2 (Non-Linear Model) : 0.9879

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9231 (weeks )

Biowin4 (Primary Survey Model) : 3.7854 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6356

Biowin6 (MITI Non-Linear Model): 0.7778

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6335

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 16.1 Pa (0.121 mm Hg)

Log Koa (Koawin est ): 5.629

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

Mackay model : 1.86E-007

Octanol/air (Koa) model: 1.04E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.72E-006

Mackay model : 1.49E-005

Octanol/air (Koa) model: 8.36E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 29.7980 E-12 cm3/molecule-sec

Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.307 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.08E-005 (Junge-Pankow, Mackay avg)

8.36E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 122.4 L/kg (MCI method)

Log Koc: 2.088 (MCI method)

Koc : 75.51 L/kg (Kow method)

Log Koc: 1.878 (Kow method)

Experimental Log Koc: 1.56 (database)

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 = 0.538 (BCF = 3.451 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1090 days (HL = 0.07781 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.398 (BCF = 2.503)

Log BAF Arnot-Gobas method (upper trophic) = 0.398 (BAF = 2.503)

log Kow used: 1.32 (expkow database)

Volatilization from Water:

Henry LC: 1.2E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 544.7 hours (22.7 days)

Half-Life from Model Lake : 6036 hours (251.5 days)

Removal In Wastewater Treatment:

Total removal: 2.00 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.84 percent

Total to Air: 0.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.811 8.62 1000

Water 27.3 360 1000

Soil 71.7 720 1000

Sediment 0.183 3.24e+003 0

Persistence Time: 450 hr

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