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CAS Number: 126-29-4

SMILES : CC1(C)CC(O)CC(C)(O2)C12C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC34C(C)

(C)CC(O)CC4(O3)C

CHEM : Violaxanthin

MOL FOR: C40 H56 O4

MOL WT : 600.89

------------------------------ 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) = 11.98

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

Boiling Pt (deg C): 654.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 284.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.42E-018 (Modified Grain method)

VP (Pa, 25 deg C) : 8.56E-016 (Modified Grain method)

MP (exp database): 208 deg C

Subcooled liquid VP: 5.6E-016 mm Hg (25 deg C, Mod-Grain method)

: 7.46E-014 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 9.401e-009

log Kow used: 11.98 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00014442 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Epoxides, Poly

Vinyl/Allyl Ethers

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

Bond Method : 6.83E-010 atm-m3/mole (6.92E-005 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: 5.399E-010 atm-m3/mole (5.471E-005 Pa-m3/mole)

VP: 6.42E-018 mm Hg (source: MPBPVP)

WS: 9.4E-009 mg/L (source: WSKOWWIN)

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

Log Kow used: 11.98 (KowWin est)

Log Kaw used: -7.554 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.534

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -1.0194

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 0.9012 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.2996 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1500

Biowin6 (MITI Non-Linear Model): 0.0001

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -3.6445

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): 7.47E-014 Pa (5.6E-016 mm Hg)

Log Koa (Koawin est ): 19.534

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

Mackay model : 4.02E+007

Octanol/air (Koa) model: 8.39E+006

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 = 655.1232 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 661.5833 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 11.755 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 11.640 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 21.147499 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 21.234999 E-17 cm3/molecule-sec [Trans-]

Half-Life = 78.035 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 77.713 Min (at 7E11 mol/cm3) [Trans-isomer]

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 : 7.154E+006 L/kg (MCI method)

Log Koc: 6.855 (MCI method)

Koc : 3.528E+006 L/kg (Kow method)

Log Koc: 6.548 (Kow method)

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

Total Ka (acid-catalyzed) at 25 deg C : 1.183E+014 L/mol-sec [cis-isomer]

Total Ka (acid-catalyzed) at 25 deg C : 2.772E+013 L/mol-sec [trans-isomer]

Ka Half-Life at pH 7: 0.000 seconds [cis-isomer]

Ka Half-Life at pH 7: 0.000 seconds [trans-isomer]

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.686 (BCF = 48.52 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 4.1829 days (HL = 1.524e+004 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.248 (BCF = 1.768)

Log BAF Arnot-Gobas method (upper trophic) = 3.646 (BAF = 4423)

log Kow used: 11.98 (estimated)

Volatilization from Water:

Henry LC: 6.83E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.101E+006 hours (8.755E+004 days)

Half-Life from Model Lake : 2.292E+007 hours (9.552E+005 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.00317 0.301 1000

Water 6.41 4.32e+003 1000

Soil 93.5 8.64e+003 1000

Sediment 0.124 3.89e+004 0

Persistence Time: 4.49e+003 hr

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