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CAS Number: 8007-06-5

SMILES : O=C(C)OC1C(C)C(CC(O)c2cocc2)(C(=O))C(CCC3O)C(C3(C)O)C1C

CHEM : Oils, cascarilla

MOL FOR: C22 H32 O7

MOL WT : 408.50

------------------------------ 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) = 1.69

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

Boiling Pt (deg C): 513.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 218.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.77E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 1.17E-011 (Modified Grain method)

MP (exp database): 205 deg C

Subcooled liquid VP: 7.05E-012 mm Hg (25 deg C, Mod-Grain method)

: 9.4E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 96.99

log Kow used: 1.69 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6718.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)


Benzyl Alcohols

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

Bond Method : 6.53E-015 atm-m3/mole (6.62E-010 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: 4.860E-016 atm-m3/mole (4.925E-011 Pa-m3/mole)

VP: 8.77E-014 mm Hg (source: MPBPVP)

WS: 97 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.69 (KowWin est)

Log Kaw used: -12.574 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.264

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9615

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3547 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6360 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8896

Biowin6 (MITI Non-Linear Model): 0.3906

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1787

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): 9.4E-010 Pa (7.05E-012 mm Hg)

Log Koa (Koawin est ): 14.264

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

Mackay model : 3.19E+003

Octanol/air (Koa) model: 45.1

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 205.0900 E-12 cm3/molecule-sec

Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.626 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 : 134.8 L/kg (MCI method)

Log Koc: 2.130 (MCI method)

Koc : 5.522 L/kg (Kow method)

Log Koc: 0.742 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec

Kb Half-Life at pH 8: 266.184 days

Kb Half-Life at pH 7: 7.288 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.529 (BCF = 3.381 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3985 days (HL = 0.03995 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.559 (BCF = 3.625)

Log BAF Arnot-Gobas method (upper trophic) = 0.559 (BAF = 3.625)

log Kow used: 1.69 (estimated)

Volatilization from Water:

Henry LC: 6.53E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.812E+011 hours (7.551E+009 days)

Half-Life from Model Lake : 1.977E+012 hours (8.237E+010 days)

Removal In Wastewater Treatment:

Total removal: 2.04 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.95 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 0.00599 1.25 1000

Water 16.5 900 1000

Soil 83.3 1.8e+003 1000

Sediment 0.14 8.1e+003 0

Persistence Time: 1.54e+003 hr

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