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CAS Number: 8024-06-4

SMILES : c1(OC)c(O)ccc(C(=O))c1

CHEM : Oils, vanilla


MOL WT : 152.15

------------------------------ 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) = 1.05

Log Kow (Exper. database match) = 1.21

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

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

Boiling Pt (deg C): 274.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 71.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000447 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0595 (Modified Grain method)

MP (exp database): 81.5 deg C

BP (exp database): 285 deg C

VP (exp database): 1.18E-04 mm Hg (1.57E-002 Pa) at 25 deg C

Subcooled liquid VP: 0.000427 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 6875

log Kow used: 1.21 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.1e+004 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11030 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Mono)


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

Bond Method : 8.27E-011 atm-m3/mole (8.38E-006 Pa-m3/mole)

Group Method: 2.81E-009 atm-m3/mole (2.85E-004 Pa-m3/mole)

Exper Database: 2.15E-09 atm-m3/mole (2.18E-004 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: 1.302E-008 atm-m3/mole (1.319E-003 Pa-m3/mole)

VP: 0.000447 mm Hg (source: MPBPVP)

WS: 6.88E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.21 (exp database)

Log Kaw used: -7.056 (exp database)

Log Koa (KOAWIN v1.10 estimate): 8.266

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2075

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8835 (weeks )

Biowin4 (Primary Survey Model) : 3.9417 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9554

Biowin6 (MITI Non-Linear Model): 0.9555

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8515

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): 0.0569 Pa (0.000427 mm Hg)

Log Koa (Koawin est ): 8.266

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

Mackay model : 5.27E-005

Octanol/air (Koa) model: 4.53E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0019

Mackay model : 0.0042

Octanol/air (Koa) model: 0.00361

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.3410 E-12 cm3/molecule-sec

Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.694 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00305 (Junge-Pankow, Mackay avg)

0.00361 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 38.71 L/kg (Kow method)

Log Koc: 1.588 (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 = 0.465 (BCF = 2.92 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2345 days (HL = 0.05828 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.312 (BCF = 2.051)

Log BAF Arnot-Gobas method (upper trophic) = 0.312 (BAF = 2.051)

log Kow used: 1.21 (expkow database)

Volatilization from Water:

Henry LC: 2.15E-009 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 3.359E+005 hours (1.4E+004 days)

Half-Life from Model Lake : 3.664E+006 hours (1.527E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.91 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 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 0.0439 9.39 1000

Water 30.9 360 1000

Soil 69 720 1000

Sediment 0.0696 3.24e+003 0

Persistence Time: 623 hr

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