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: 105279-10-5

SMILES : COc1cc(cc(c1OC(CO)C(c2cc(c(cc2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C=CCO

CHEM :

MOL FOR: C27 H36 O13

MOL WT : 568.58

------------------------------ 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) = -1.96

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

Boiling Pt (deg C): 790.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 348.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.29E-025 (Modified Grain method)

VP (Pa, 25 deg C) : 5.72E-023 (Modified Grain method)

Subcooled liquid VP: 2.09E-021 mm Hg (25 deg C, Mod-Grain method)

: 2.78E-019 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.214e+004

log Kow used: -1.96 (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:

Benzyl Alcohols

Vinyl/Allyl Alcohols

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

Bond Method : 7.87E-026 atm-m3/mole (7.98E-021 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: 2.644E-029 atm-m3/mole (2.679E-024 Pa-m3/mole)

VP: 4.29E-025 mm Hg (source: MPBPVP)

WS: 1.21E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.96 (KowWin est)

Log Kaw used: -23.492 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.532

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.9002

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7632 (weeks )

Biowin4 (Primary Survey Model) : 4.3094 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.3310

Biowin6 (MITI Non-Linear Model): 0.7625

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.6778

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): 2.79E-019 Pa (2.09E-021 mm Hg)

Log Koa (Koawin est ): 21.532

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

Mackay model : 1.08E+013

Octanol/air (Koa) model: 8.36E+008

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 = 354.8898 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 362.4898 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 21.700 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 21.245 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 120.897 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 : 5.65E+005 L/kg (MCI method)

Log Koc: 5.752 (MCI method)

Koc : 0.1095 L/kg (Kow method)

Log Koc: -0.961 (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) = -3.5073 days (HL = 0.0003109 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)

log Kow used: -1.96 (estimated)

Volatilization from Water:

Henry LC: 7.87E-026 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.774E+022 hours (7.391E+020 days)

Half-Life from Model Lake : 1.935E+023 hours (8.063E+021 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 0.000996 0.613 1000

Water 5.29 360 1000

Soil 46.9 720 1000

Sediment 47.8 3.24e+003 0

Persistence Time: 1.37e+003 hr

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