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: 511-33-1

SMILES : CC12CCC(C(C1CCC(=C)C2COc3cc4c(cc3)C=CC(=O)O4)(C)C)O

CHEM :

MOL FOR: C24 H30 O4

MOL WT : 382.50

------------------------------ 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) = 5.57

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

Boiling Pt (deg C): 506.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 215.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.06E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.42E-010 (Modified Grain method)

Subcooled liquid VP: 1.15E-010 mm Hg (25 deg C, Mod-Grain method)

: 1.53E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.2214

log Kow used: 5.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.066616 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 1.36E-010 atm-m3/mole (1.38E-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: 2.410E-012 atm-m3/mole (2.442E-007 Pa-m3/mole)

VP: 1.06E-012 mm Hg (source: MPBPVP)

WS: 0.221 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.57 (KowWin est)

Log Kaw used: -8.255 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.825

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6624

Biowin2 (Non-Linear Model) : 0.8287

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1717 (months )

Biowin4 (Primary Survey Model) : 3.4245 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6258

Biowin6 (MITI Non-Linear Model): 0.1938

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5046

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): 1.53E-008 Pa (1.15E-010 mm Hg)

Log Koa (Koawin est ): 13.825

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

Mackay model : 196

Octanol/air (Koa) model: 16.4

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 118.8027 E-12 cm3/molecule-sec

Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.080 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec

Half-Life = 0.347 Days (at 7E11 mol/cm3)

Half-Life = 8.335 Hrs

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.565E+004 L/kg (MCI method)

Log Koc: 4.194 (MCI method)

Koc : 3845 L/kg (Kow method)

Log Koc: 3.585 (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 = 3.344 (BCF = 2206 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8007 days (HL = 6.319 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.338 (BCF = 2177)

Log BAF Arnot-Gobas method (upper trophic) = 3.554 (BAF = 3578)

log Kow used: 5.57 (estimated)

Volatilization from Water:

Henry LC: 1.36E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.42E+006 hours (3.508E+005 days)

Half-Life from Model Lake : 9.185E+007 hours (3.827E+006 days)

Removal In Wastewater Treatment:

Total removal: 89.10 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 88.35 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 0.0386 1.72 1000

Water 11.1 1.44e+003 1000

Soil 75.8 2.88e+003 1000

Sediment 13 1.3e+004 0

Persistence Time: 1.94e+003 hr

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