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CAS Number: 23513-08-8

SMILES : CCCCCCCC(CC(=O)CCc1cc(c(cc1)O)OC)O

CHEM : (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

MOL FOR: C19 H30 O4

MOL WT : 322.45

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

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 v1.67 estimate) = 3.70

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

Boiling Pt (deg C): 439.60 (Adapted Stein & Brown method)

Melting Pt (deg C): 174.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.53E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 4.71E-008 (Modified Grain method)

Subcooled liquid VP: 1.25E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.66E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 20.32

log Kow used: 3.70 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 104.96 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

a-,b-Ketone alcohol

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

Bond Method : 1.15E-014 atm-m3/mole (1.17E-009 Pa-m3/mole)

Group Method: 3.54E-014 atm-m3/mole (3.58E-009 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: 7.371E-012 atm-m3/mole (7.468E-007 Pa-m3/mole)

VP: 3.53E-010 mm Hg (source: MPBPVP)

WS: 20.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.70 (KowWin est)

Log Kaw used: -12.328 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.028

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1704

Biowin2 (Non-Linear Model) : 0.9907

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8458 (weeks )

Biowin4 (Primary Survey Model) : 3.8071 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6056

Biowin6 (MITI Non-Linear Model): 0.6169

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0072

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): 1.67E-006 Pa (1.25E-008 mm Hg)

Log Koa (Koawin est ): 16.028

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

Mackay model : 1.8

Octanol/air (Koa) model: 2.62E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.985

Mackay model : 0.993

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 84.2142 E-12 cm3/molecule-sec

Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.524 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.989 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1393 L/kg (MCI method)

Log Koc: 3.144 (MCI method)

Koc : 951.9 L/kg (Kow method)

Log Koc: 2.979 (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 = 1.852 (BCF = 71.13 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2712 days (HL = 0.05355 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.351 (BCF = 22.42)

Log BAF Arnot-Gobas method (upper trophic) = 1.351 (BAF = 22.42)

log Kow used: 3.70 (estimated)

Volatilization from Water:

Henry LC: 3.54E-014 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.97E+010 hours (1.237E+009 days)

Half-Life from Model Lake : 3.24E+011 hours (1.35E+010 days)

Removal In Wastewater Treatment:

Total removal: 18.44 percent

Total biodegradation: 0.23 percent

Total sludge adsorption: 18.21 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 5.29e-005 3.05 1000

Water 16.1 360 1000

Soil 83.1 720 1000

Sediment 0.762 3.24e+003 0

Persistence Time: 785 hr

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