The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

CAS Number: 55066-45-0

SMILES : OC(C=C)(CCc(cccc1)c1)C

CHEM : 1-Penten-3-ol, 3-methyl-5-phenyl-

MOL FOR: C12 H16 O1

MOL WT : 176.26

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 3.28

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

Boiling Pt (deg C): 262.84 (Adapted Stein & Brown method)

Melting Pt (deg C): 39.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00105 (Modified Grain method)

VP (Pa, 25 deg C) : 0.139 (Modified Grain method)

Subcooled liquid VP: 0.00142 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 291.7

log Kow used: 3.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 277.04 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Alcohols

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

Bond Method : 6.68E-007 atm-m3/mole (6.77E-002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 8.348E-007 atm-m3/mole (8.459E-002 Pa-m3/mole)

VP: 0.00105 mm Hg (source: MPBPVP)

WS: 292 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.28 (KowWin est)

Log Kaw used: -4.564 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.844

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6625

Biowin2 (Non-Linear Model) : 0.7611

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5447 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3764 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3092

Biowin6 (MITI Non-Linear Model): 0.2399

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1531

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.189 Pa (0.00142 mm Hg)

Log Koa (Koawin est ): 7.844

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

Mackay model : 1.58E-005

Octanol/air (Koa) model: 1.71E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000572

Mackay model : 0.00127

Octanol/air (Koa) model: 0.00137

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.3162 E-12 cm3/molecule-sec

Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.440 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

0.000919 (Junge-Pankow, Mackay avg)

0.00137 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 303.5 L/kg (MCI method)

Log Koc: 2.482 (MCI method)

Koc : 212.8 L/kg (Kow method)

Log Koc: 2.328 (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 v3.01):

Log BCF from regression-based method = 1.833 (BCF = 68.15 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5700 days (HL = 0.2692 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.858 (BCF = 72.14)

Log BAF Arnot-Gobas method (upper trophic) = 1.858 (BAF = 72.14)

log Kow used: 3.28 (estimated)

Volatilization from Water:

Henry LC: 6.68E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1165 hours (48.54 days)

Half-Life from Model Lake : 1.282E+004 hours (534.2 days)

Removal In Wastewater Treatment:

Total removal: 8.95 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.76 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.279 6.59 1000

Water 20 900 1000

Soil 79.4 1.8e+003 1000

Sediment 0.342 8.1e+003 0

Persistence Time: 1.02e+003 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy