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CAS Number: 5677-55-4

SMILES : Cc1c(c(c(c(c1O)OC)OC)O)CC=C(C)CCC=C(C)C

CHEM :

MOL FOR: C19 H28 O4

MOL WT : 320.43

------------------------------ 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) = 5.36

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

Boiling Pt (deg C): 431.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 175.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.49E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.98E-007 (Modified Grain method)

Subcooled liquid VP: 5.45E-008 mm Hg (25 deg C, Mod-Grain method)

: 7.27E-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): 0.2451

log Kow used: 5.36 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.4498 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

Hydroquinones

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

Bond Method : 3.43E-012 atm-m3/mole (3.48E-007 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.563E-009 atm-m3/mole (2.597E-004 Pa-m3/mole)

VP: 1.49E-009 mm Hg (source: MPBPVP)

WS: 0.245 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.36 (KowWin est)

Log Kaw used: -9.853 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.213

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1998

Biowin2 (Non-Linear Model) : 0.9973

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3379 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4820 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3768

Biowin6 (MITI Non-Linear Model): 0.1293

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3671

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): 7.27E-006 Pa (5.45E-008 mm Hg)

Log Koa (Koawin est ): 15.213

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

Mackay model : 0.413

Octanol/air (Koa) model: 401

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.937

Mackay model : 0.971

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 379.5148 E-12 cm3/molecule-sec

Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 20.292 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.954 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.931E+004 L/kg (MCI method)

Log Koc: 4.693 (MCI method)

Koc : 2.165E+004 L/kg (Kow method)

Log Koc: 4.335 (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 = 3.205 (BCF = 1604 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8186 days (HL = 0.1518 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.796 (BCF = 62.51)

Log BAF Arnot-Gobas method (upper trophic) = 1.796 (BAF = 62.53)

log Kow used: 5.36 (estimated)

Volatilization from Water:

Henry LC: 3.43E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.056E+008 hours (1.273E+007 days)

Half-Life from Model Lake : 3.333E+009 hours (1.389E+008 days)

Removal In Wastewater Treatment:

Total removal: 86.24 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 85.51 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 0.000393 0.217 1000

Water 7.93 900 1000

Soil 70.6 1.8e+003 1000

Sediment 21.5 8.1e+003 0

Persistence Time: 2.23e+003 hr

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