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CAS Num: 000118-61-6

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

CHEM : Benzoic acid, 2-hydroxy-, ethyl ester

MOL FOR: C9 H10 O3

MOL WT : 166.18

------------------------------ 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) = 3.09

Log Kow (Exper. database match) = 2.95

Exper. Ref: KORENMAN,YI & DANILOV,VN (1990)

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

Boiling Pt (deg C): 269.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 61.81 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0311 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.15 (Mean VP of Antoine & Grain methods)

MP (exp database): 1 deg C

BP (exp database): 232.5 deg C

VP (exp database): 8.46E-02 mm Hg (1.13E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 737.1

log Kow used: 2.95 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1348.1 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 : 6.04E-006 atm-m3/mole (6.12E-001 Pa-m3/mole)

Group Method: 3.01E-009 atm-m3/mole (3.05E-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: 9.226E-006 atm-m3/mole (9.348E-001 Pa-m3/mole)

VP: 0.0311 mm Hg (source: MPBPVP)

WS: 737 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.95 (exp database)

Log Kaw used: -3.607 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.557

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9584

Biowin2 (Non-Linear Model) : 0.9964

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0285 (weeks )

Biowin4 (Primary Survey Model) : 3.8766 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7084

Biowin6 (MITI Non-Linear Model): 0.8310

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6534

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): 11.3 Pa (0.0846 mm Hg)

Log Koa (Koawin est ): 6.557

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

Mackay model : 2.66E-007

Octanol/air (Koa) model: 8.85E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.61E-006

Mackay model : 2.13E-005

Octanol/air (Koa) model: 7.08E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.5753 E-12 cm3/molecule-sec

Half-Life = 0.851 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.207 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.54E-005 (Junge-Pankow, Mackay avg)

7.08E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 160.5 L/kg (MCI method)

Log Koc: 2.205 (MCI method)

Koc : 455.1 L/kg (Kow method)

Log Koc: 2.658 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec

Kb Half-Life at pH 8: 212.462 days

Kb Half-Life at pH 7: 5.817 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.613 (BCF = 41.06 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3827 days (HL = 0.04143 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.163 (BCF = 14.54)

Log BAF Arnot-Gobas method (upper trophic) = 1.163 (BAF = 14.54)

log Kow used: 2.95 (expkow database)

Volatilization from Water:

Henry LC: 6.04E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 126.3 hours (5.261 days)

Half-Life from Model Lake : 1486 hours (61.9 days)

Removal In Wastewater Treatment:

Total removal: 5.60 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.16 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 1.71 20.4 1000

Water 26.5 360 1000

Soil 71.6 720 1000

Sediment 0.214 3.24e+003 0

Persistence Time: 452 hr

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