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CAS Num: 000094-46-2

SMILES : O=C(OCCC(C)C)c(cccc1)c1

CHEM : 1-Butanol, 3-methyl-, benzoate

MOL FOR: C12 H16 O2

MOL WT : 192.26

------------------------------ 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) = 3.72

Log Kow (Exper. database match) = 4.15

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 258.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 21.57 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0151 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.01 (Mean VP of Antoine & Grain methods)

BP (exp database): 261 deg C

VP (exp database): 1.42E-01 mm Hg (1.89E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 13.68

log Kow used: 4.15 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 58.791 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.08E-004 atm-m3/mole (1.09E+001 Pa-m3/mole)

Group Method: 8.29E-005 atm-m3/mole (8.40E+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: 2.792E-004 atm-m3/mole (2.829E+001 Pa-m3/mole)

VP: 0.0151 mm Hg (source: MPBPVP)

WS: 13.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.15 (exp database)

Log Kaw used: -2.355 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.505

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9583

Biowin2 (Non-Linear Model) : 0.9979

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9365 (weeks )

Biowin4 (Primary Survey Model) : 3.8042 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5740

Biowin6 (MITI Non-Linear Model): 0.6943

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4760

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): 18.9 Pa (0.142 mm Hg)

Log Koa (Koawin est ): 6.505

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

Mackay model : 1.58E-007

Octanol/air (Koa) model: 7.85E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.72E-006

Mackay model : 1.27E-005

Octanol/air (Koa) model: 6.28E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.6022 E-12 cm3/molecule-sec

Half-Life = 1.620 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 19.441 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.2E-006 (Junge-Pankow, Mackay avg)

6.28E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 623.3 L/kg (MCI method)

Log Koc: 2.795 (MCI method)

Koc : 1429 L/kg (Kow method)

Log Koc: 3.155 (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 = 2.405 (BCF = 254.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8668 days (HL = 0.1359 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.750 (BCF = 56.26)

Log BAF Arnot-Gobas method (upper trophic) = 1.750 (BAF = 56.26)

log Kow used: 4.15 (expkow database)

Volatilization from Water:

Henry LC: 8.29E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 11.21 hours

Half-Life from Model Lake : 238.5 hours (9.939 days)

Removal In Wastewater Treatment:

Total removal: 39.36 percent

Total biodegradation: 0.37 percent

Total sludge adsorption: 36.44 percent

Total to Air: 2.56 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.2 38.9 1000

Water 21.7 360 1000

Soil 74.6 720 1000

Sediment 0.511 3.24e+003 0

Persistence Time: 446 hr

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