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CAS Number: 114394-19-3

SMILES : CC1C(Oc2c(cc(cc12)C(C(C)O)OC)OC)c3cc(c(cc3)O)OC

CHEM :

MOL FOR: C21 H26 O6

MOL WT : 374.44

------------------------------ 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) = 3.14

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

Boiling Pt (deg C): 485.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 205.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.48E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 8.64E-010 (Modified Grain method)

Subcooled liquid VP: 5.3E-010 mm Hg (25 deg C, Mod-Grain method)

: 7.07E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 29.73

log Kow used: 3.14 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 141.92 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 5.04E-018 atm-m3/mole (5.10E-013 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: 1.074E-013 atm-m3/mole (1.088E-008 Pa-m3/mole)

VP: 6.48E-012 mm Hg (source: MPBPVP)

WS: 29.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.14 (KowWin est)

Log Kaw used: -15.686 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.826

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9469

Biowin2 (Non-Linear Model) : 0.9737

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3302 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6297 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3739

Biowin6 (MITI Non-Linear Model): 0.1758

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2703

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): 7.07E-008 Pa (5.3E-010 mm Hg)

Log Koa (Koawin est ): 18.826

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

Mackay model : 42.5

Octanol/air (Koa) model: 1.64E+006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.999

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 176.6742 E-12 cm3/molecule-sec

Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.726 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4816 L/kg (MCI method)

Log Koc: 3.683 (MCI method)

Koc : 274.5 L/kg (Kow method)

Log Koc: 2.439 (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 = 1.482 (BCF = 30.35 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5008 days (HL = 0.03156 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.096 (BCF = 12.49)

Log BAF Arnot-Gobas method (upper trophic) = 1.096 (BAF = 12.49)

log Kow used: 3.14 (estimated)

Volatilization from Water:

Henry LC: 5.04E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.248E+014 hours (9.366E+012 days)

Half-Life from Model Lake : 2.452E+015 hours (1.022E+014 days)

Removal In Wastewater Treatment:

Total removal: 7.07 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.94 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 8.23e-008 1.45 1000

Water 10.8 900 1000

Soil 86.1 1.8e+003 1000

Sediment 3.01 8.1e+003 0

Persistence Time: 1.9e+003 hr

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