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CAS Number: 10453-86-8

SMILES : CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C

CHEM : Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, [

5-(phenylmethyl)-3-furanyl]methyl ester

MOL FOR: C22 H26 O3

MOL WT : 338.45

------------------------------ EPI SUMMARY (v4.11) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 7.11

Log Kow (Exper. database match) = 6.14

Exper. Ref: DAYLIGHT (2002)

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

Boiling Pt (deg C): 405.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 146.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.31E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000707 (Modified Grain method)

MP (exp database): 32 deg C

BP (exp database): 174 @ 1 mm Hg deg C

VP (exp database): 1.40E-04 mm Hg (1.87E-002 Pa) at 25 deg C

Subcooled liquid VP: 0.000164 mm Hg (25 deg C, exp database VP )

: 0.0219 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 0.0415

log Kow used: 6.14 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 0.0379 mg/L (25 deg C)

Exper. Ref: TOMLIN,C (1997)

Water Sol (Exper. database match) = 0.3 mg/L (25 deg C)

Exper. Ref: TOMLIN,C (1997)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.010656 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:



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

Bond Method : 5.56E-006 atm-m3/mole (5.63E-001 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 1.33E-07 atm-m3/mole (1.35E-002 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: 5.698E-005 atm-m3/mole (5.774E+000 Pa-m3/mole)

VP: 5.31E-006 mm Hg (source: MPBPVP)

WS: 0.0415 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.14 (exp database)

Log Kaw used: -5.265 (exp database)

Log Koa (KOAWIN v1.10 estimate): 11.405

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7594

Biowin2 (Non-Linear Model) : 0.9496

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3265 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3713 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0955

Biowin6 (MITI Non-Linear Model): 0.0187

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2182

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): 0.0219 Pa (0.000164 mm Hg)

Log Koa (Koawin est ): 11.405

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

Mackay model : 0.000137

Octanol/air (Koa) model: 0.0624

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00493

Mackay model : 0.0109

Octanol/air (Koa) model: 0.833

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 290.0119 E-12 cm3/molecule-sec

Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.554 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00789 (Junge-Pankow, Mackay avg)

0.833 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.114E+005 L/kg (MCI method)

Log Koc: 5.493 (MCI method)

Koc : 1.802E+004 L/kg (Kow method)

Log Koc: 4.256 (Kow method)

Experimental Log Koc: 5 (database)

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

Total Kb for pH > 8 at 25 deg C : 1.705E-001 L/mol-sec

Kb Half-Life at pH 8: 47.042 days

Kb Half-Life at pH 7: 1.288 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.459 (BCF = 287.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4907 days (HL = 0.3231 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.029 (BCF = 107)

Log BAF Arnot-Gobas method (upper trophic) = 2.033 (BAF = 107.8)

log Kow used: 6.14 (expkow database)

Volatilization from Water:

Henry LC: 1.33E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 8100 hours (337.5 days)

Half-Life from Model Lake : 8.852E+004 hours (3688 days)

Removal In Wastewater Treatment:

Total removal: 92.67 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.90 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 0.00761 0.371 1000

Water 4.74 900 1000

Soil 37.8 1.8e+003 1000

Sediment 57.4 8.1e+003 0

Persistence Time: 2.31e+003 hr

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