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CAS Num: 000122-97-4

SMILES : OCCCc(cccc1)c1

CHEM : Benzenepropanol

MOL FOR: C9 H12 O1

MOL WT : 136.20

------------------------------ 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) = 2.06

Log Kow (Exper. database match) = 1.88

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

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

Boiling Pt (deg C): 243.15 (Adapted Stein & Brown method)

Melting Pt (deg C): 16.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00848 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.13 (Mean VP of Antoine & Grain methods)

MP (exp database): <-18 deg C

BP (exp database): 235 deg C

VP (exp database): 1.99E-02 mm Hg (2.65E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 6969

log Kow used: 1.88 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 5680 mg/L (25 deg C)

Exper. Ref: VALVANI,SC ET AL. (1981)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3432.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.83E-007 atm-m3/mole (3.88E-002 Pa-m3/mole)

Group Method: 1.44E-007 atm-m3/mole (1.46E-002 Pa-m3/mole)

Exper Database: 2.03E-07 atm-m3/mole (2.06E-002 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: 2.181E-007 atm-m3/mole (2.210E-002 Pa-m3/mole)

VP: 0.00848 mm Hg (source: MPBPVP)

WS: 6.97E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.88 (exp database)

Log Kaw used: -5.081 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.961

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0242

Biowin2 (Non-Linear Model) : 0.9897

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0053 (weeks )

Biowin4 (Primary Survey Model) : 3.7171 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5523

Biowin6 (MITI Non-Linear Model): 0.7177

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6401

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): 2.65 Pa (0.0199 mm Hg)

Log Koa (Koawin est ): 6.961

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

Mackay model : 1.13E-006

Octanol/air (Koa) model: 2.24E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.08E-005

Mackay model : 9.04E-005

Octanol/air (Koa) model: 0.000179

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.5678 E-12 cm3/molecule-sec

Half-Life = 0.925 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.096 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.56E-005 (Junge-Pankow, Mackay avg)

0.000179 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 71.26 L/kg (MCI method)

Log Koc: 1.853 (MCI method)

Koc : 35.77 L/kg (Kow method)

Log Koc: 1.554 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.652 (BCF = 4.486 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1792 days (HL = 0.06619 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.761 (BCF = 5.769)

Log BAF Arnot-Gobas method (upper trophic) = 0.761 (BAF = 5.769)

log Kow used: 1.88 (expkow database)

Volatilization from Water:

Henry LC: 2.03E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 3367 hours (140.3 days)

Half-Life from Model Lake : 3.683E+004 hours (1535 days)

Removal In Wastewater Treatment:

Total removal: 2.16 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.05 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.23 22.2 1000

Water 26.2 360 1000

Soil 72.4 720 1000

Sediment 0.124 3.24e+003 0

Persistence Time: 507 hr

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