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CAS Num: 000119-36-8

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

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

MOL FOR: C8 H8 O3

MOL WT : 152.15

------------------------------ 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) = 2.60

Log Kow (Exper. database match) = 2.55

Exper. Ref: SANGSTER (1994)

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

Boiling Pt (deg C): 252.18 (Adapted Stein & Brown method)

Melting Pt (deg C): 51.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0534 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.12 (Mean VP of Antoine & Grain methods)

MP (exp database): -8 deg C

BP (exp database): 222.9 deg C

VP (exp database): 3.43E-02 mm Hg (4.57E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1875

log Kow used: 2.55 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 700 mg/L (30 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4250.6 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 : 4.55E-006 atm-m3/mole (4.61E-001 Pa-m3/mole)

Group Method: 2.23E-009 atm-m3/mole (2.26E-004 Pa-m3/mole)

Exper Database: 9.81E-05 atm-m3/mole (9.94E+000 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: 5.702E-006 atm-m3/mole (5.777E-001 Pa-m3/mole)

VP: 0.0534 mm Hg (source: MPBPVP)

WS: 1.88E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.55 (exp database)

Log Kaw used: -2.397 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.947

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9651

Biowin2 (Non-Linear Model) : 0.9971

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0595 (weeks )

Biowin4 (Primary Survey Model) : 3.8969 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7007

Biowin6 (MITI Non-Linear Model): 0.8275

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6274

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): 4.57 Pa (0.0343 mm Hg)

Log Koa (Koawin est ): 4.947

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

Mackay model : 6.56E-007

Octanol/air (Koa) model: 2.17E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.37E-005

Mackay model : 5.25E-005

Octanol/air (Koa) model: 1.74E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.0649 E-12 cm3/molecule-sec

Half-Life = 0.967 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.600 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.81E-005 (Junge-Pankow, Mackay avg)

1.74E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 88.05 L/kg (MCI method)

Log Koc: 1.945 (MCI method)

Koc : 273.4 L/kg (Kow method)

Log Koc: 2.437 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec

Kb Half-Life at pH 8: 200.670 days

Kb Half-Life at pH 7: 5.494 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.349 (BCF = 22.36 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4939 days (HL = 0.03207 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.966 (BCF = 9.242)

Log BAF Arnot-Gobas method (upper trophic) = 0.966 (BAF = 9.242)

log Kow used: 2.55 (expkow database)

Volatilization from Water:

Henry LC: 9.81E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 8.62 hours

Half-Life from Model Lake : 197.5 hours (8.228 days)

Removal In Wastewater Treatment:

Total removal: 7.87 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.04 percent

Total to Air: 4.73 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.98 23.2 1000

Water 26.5 360 1000

Soil 70.4 720 1000

Sediment 0.143 3.24e+003 0

Persistence Time: 379 hr

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