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CAS Num: 000087-20-7

SMILES : O=C(OCCC(C)C)c(c(O)ccc1)c1

CHEM : Benzoic acid, 2-hydroxy-, 3-methylbutyl ester

MOL FOR: C12 H16 O3

MOL WT : 208.26

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.49

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

Boiling Pt (deg C): 306.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 82.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000651 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0868 (Modified Grain method)

BP (exp database): 278 deg C

Subcooled liquid VP: 0.0023 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 21.89

log Kow used: 4.49 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 145 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 69.335 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

Salicylates

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

Bond Method : 1.41E-005 atm-m3/mole (1.43E+000 Pa-m3/mole)

Group Method: 1.02E-008 atm-m3/mole (1.03E-003 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: 8.149E-006 atm-m3/mole (8.257E-001 Pa-m3/mole)

VP: 0.000651 mm Hg (source: MPBPVP)

WS: 21.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.49 (KowWin est)

Log Kaw used: -3.239 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.729

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9384

Biowin2 (Non-Linear Model) : 0.9936

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9355 (weeks )

Biowin4 (Primary Survey Model) : 3.8159 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5824

Biowin6 (MITI Non-Linear Model): 0.6741

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4339

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): 0.307 Pa (0.0023 mm Hg)

Log Koa (Koawin est ): 7.729

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

Mackay model : 9.78E-006

Octanol/air (Koa) model: 1.32E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000353

Mackay model : 0.000782

Octanol/air (Koa) model: 0.00105

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.8855 E-12 cm3/molecule-sec

Half-Life = 0.633 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.601 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000568 (Junge-Pankow, Mackay avg)

0.00105 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 816.9 L/kg (MCI method)

Log Koc: 2.912 (MCI method)

Koc : 3235 L/kg (Kow method)

Log Koc: 3.510 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec

Kb Half-Life at pH 8: 250.370 days

Kb Half-Life at pH 7: 6.855 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.632 (BCF = 429 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9379 days (HL = 0.1154 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.690 (BCF = 49.01)

Log BAF Arnot-Gobas method (upper trophic) = 1.690 (BAF = 49.01)

log Kow used: 4.49 (estimated)

Volatilization from Water:

Henry LC: 1.41E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 61.4 hours (2.558 days)

Half-Life from Model Lake : 790.8 hours (32.95 days)

Removal In Wastewater Treatment:

Total removal: 55.71 percent

Total biodegradation: 0.52 percent

Total sludge adsorption: 54.87 percent

Total to Air: 0.33 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.35 15.2 1000

Water 24 360 1000

Soil 73.9 720 1000

Sediment 0.713 3.24e+003 0

Persistence Time: 462 hr

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