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: 2020-90-8

SMILES : CC(=O)Cc1cc(c(cc1OC)OC)OC

CHEM :

MOL FOR: C12 H16 O4

MOL WT : 224.26

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 1.20

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

Boiling Pt (deg C): 311.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 89.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000247 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0329 (Modified Grain method)

Subcooled liquid VP: 0.00104 mm Hg (25 deg C, Mod-Grain method)

: 0.138 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3094

log Kow used: 1.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 395.28 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Ketones

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

Bond Method : 8.28E-010 atm-m3/mole (8.39E-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: 2.356E-008 atm-m3/mole (2.387E-003 Pa-m3/mole)

VP: 0.000247 mm Hg (source: MPBPVP)

WS: 3.09E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.20 (KowWin est)

Log Kaw used: -7.470 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.670

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0980

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4319 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6648 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7108

Biowin6 (MITI Non-Linear Model): 0.7401

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3473

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): 0.139 Pa (0.00104 mm Hg)

Log Koa (Koawin est ): 8.670

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

Mackay model : 2.16E-005

Octanol/air (Koa) model: 0.000115

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000781

Mackay model : 0.00173

Octanol/air (Koa) model: 0.0091

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 203.2913 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.631 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00125 (Junge-Pankow, Mackay avg)

0.0091 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 121.1 L/kg (MCI method)

Log Koc: 2.083 (MCI method)

Koc : 78.76 L/kg (Kow method)

Log Koc: 1.896 (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 = 0.458 (BCF = 2.87 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2050 days (HL = 0.06238 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.311 (BCF = 2.048)

Log BAF Arnot-Gobas method (upper trophic) = 0.311 (BAF = 2.048)

log Kow used: 1.20 (estimated)

Volatilization from Water:

Henry LC: 8.28E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.059E+006 hours (4.412E+004 days)

Half-Life from Model Lake : 1.155E+007 hours (4.813E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.91 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 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 0.00622 1.26 1000

Water 17 900 1000

Soil 82.8 1.8e+003 1000

Sediment 0.132 8.1e+003 0

Persistence Time: 1.53e+003 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy