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CAS Num: 000120-47-8

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

CHEM : Benzoic acid, 4-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) = 2.49

Log Kow (Exper. database match) = 2.47

Exper. Ref: HANSCH,C ET AL. (1995)

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): 9.29E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0124 (Modified Grain method)

MP (exp database): 117 deg C

BP (exp database): 297.5 deg C

Subcooled liquid VP: 0.000755 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1894

log Kow used: 2.47 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 885 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

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

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

Bond Method : 4.79E-009 atm-m3/mole (4.86E-004 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: 1.073E-008 atm-m3/mole (1.087E-003 Pa-m3/mole)

VP: 9.29E-005 mm Hg (source: MPBPVP)

WS: 1.89E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.47 (exp database)

Log Kaw used: -6.708 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.178

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): 0.101 Pa (0.000755 mm Hg)

Log Koa (Koawin est ): 9.178

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

Mackay model : 2.98E-005

Octanol/air (Koa) model: 0.00037

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00108

Mackay model : 0.00238

Octanol/air (Koa) model: 0.0287

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):

0.00173 (Junge-Pankow, Mackay avg)

0.0287 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 157.3 L/kg (MCI method)

Log Koc: 2.197 (MCI method)

Koc : 246.9 L/kg (Kow method)

Log Koc: 2.393 (Kow method)

Experimental Log Koc: 2.21 (database)

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

Total Kb for pH > 8 at 25 deg C : 6.012E-003 L/mol-sec

Kb Half-Life at pH 8: 3.653 years

Kb Half-Life at pH 7: 36.534 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.297 (BCF = 19.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5303 days (HL = 0.02949 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.911 (BCF = 8.151)

Log BAF Arnot-Gobas method (upper trophic) = 0.911 (BAF = 8.151)

log Kow used: 2.47 (expkow database)

Volatilization from Water:

Henry LC: 3.01E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.507E+005 hours (1.045E+004 days)

Half-Life from Model Lake : 2.736E+006 hours (1.14E+005 days)

Removal In Wastewater Treatment:

Total removal: 3.01 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.91 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 0.0525 20.4 1000

Water 18.5 360 1000

Soil 81.3 720 1000

Sediment 0.148 3.24e+003 0

Persistence Time: 742 hr

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