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: 7152-88-7

SMILES : CC(C)COC(=O)c1cc(c(cc1)O)OC

CHEM : 2-methylpropyl 4-hydroxy-3-methoxybenzoate

MOL FOR: C12 H16 O4

MOL WT : 224.26

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.22

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

Boiling Pt (deg C): 320.39 (Adapted Stein & Brown method)

Melting Pt (deg C): 99.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.77E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00503 (Modified Grain method)

Subcooled liquid VP: 0.000201 mm Hg (25 deg C, Mod-Grain method)

: 0.0268 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 57.95

log Kow used: 3.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 120.98 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

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

Bond Method : 5.00E-010 atm-m3/mole (5.07E-005 Pa-m3/mole)

Group Method: 5.87E-009 atm-m3/mole (5.95E-004 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.920E-007 atm-m3/mole (1.945E-002 Pa-m3/mole)

VP: 3.77E-005 mm Hg (source: MPBPVP)

WS: 58 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.22 (KowWin est)

Log Kaw used: -7.689 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.909

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0627

Biowin2 (Non-Linear Model) : 0.9991

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8421 (weeks )

Biowin4 (Primary Survey Model) : 3.8700 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6728

Biowin6 (MITI Non-Linear Model): 0.7422

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6018

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): 0.0268 Pa (0.000201 mm Hg)

Log Koa (Koawin est ): 10.909

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

Mackay model : 0.000112

Octanol/air (Koa) model: 0.0199

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00403

Mackay model : 0.00888

Octanol/air (Koa) model: 0.614

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.8477 E-12 cm3/molecule-sec

Half-Life = 0.720 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.645 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00645 (Junge-Pankow, Mackay avg)

0.614 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 287.2 L/kg (MCI method)

Log Koc: 2.458 (MCI method)

Koc : 730 L/kg (Kow method)

Log Koc: 2.863 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.855E-003 L/mol-sec

Kb Half-Life at pH 8: 3.751 years

Kb Half-Life at pH 7: 37.514 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.792 (BCF = 62.01 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4851 days (HL = 0.03273 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.120 (BCF = 13.19)

Log BAF Arnot-Gobas method (upper trophic) = 1.120 (BAF = 13.19)

log Kow used: 3.22 (estimated)

Volatilization from Water:

Henry LC: 5.87E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.494E+005 hours (6224 days)

Half-Life from Model Lake : 1.63E+006 hours (6.79E+004 days)

Removal In Wastewater Treatment:

Total removal: 8.06 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.92 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 0.0966 17.3 1000

Water 17.8 360 1000

Soil 81.9 720 1000

Sediment 0.224 3.24e+003 0

Persistence Time: 736 hr

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