BT

The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

CAS Number: 13289-20-8

SMILES : CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C(=O)

)O)OC7C(C(C(C(O7)CO)O)O)O

CHEM :

MOL FOR: C35 H52 O14

MOL WT : 696.80

------------------------------ 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) = -2.21

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

Boiling Pt (deg C): 901.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.14E-029 (Modified Grain method)

VP (Pa, 25 deg C) : 5.52E-027 (Modified Grain method)

Subcooled liquid VP: 2.12E-025 mm Hg (25 deg C, Mod-Grain method)

: 2.83E-023 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2866

log Kow used: -2.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Mono)

Esters

Vinyl/Allyl Esters

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

Bond Method : 6.30E-028 atm-m3/mole (6.38E-023 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: 1.324E-032 atm-m3/mole (1.342E-027 Pa-m3/mole)

VP: 4.14E-029 mm Hg (source: MPBPVP)

WS: 2.87E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.21 (KowWin est)

Log Kaw used: -25.589 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 23.379

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.4569

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.7386 (recalcitrant)

Biowin4 (Primary Survey Model) : 3.2626 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9115

Biowin6 (MITI Non-Linear Model): 0.0082

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.5856

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): 2.83E-023 Pa (2.12E-025 mm Hg)

Log Koa (Koawin est ): 23.379

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

Mackay model : 1.06E+017

Octanol/air (Koa) model: 5.87E+010

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 = 232.7440 E-12 cm3/molecule-sec

Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.551 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

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 : 4663 L/kg (MCI method)

Log Koc: 3.669 (MCI method)

Koc : 0.01669 L/kg (Kow method)

Log Koc: -1.777 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.3677 days (HL = 0.0004288 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)

log Kow used: -2.21 (estimated)

Volatilization from Water:

Henry LC: 6.3E-028 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.453E+024 hours (1.022E+023 days)

Half-Life from Model Lake : 2.676E+025 hours (1.115E+024 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.00528 0.851 1000

Water 5.46 4.32e+003 1000

Soil 91.8 8.64e+003 1000

Sediment 2.71 3.89e+004 0

Persistence Time: 5.51e+003 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy