BT

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: 770-35-4

SMILES : O(c(cccc1)c1)CC(O)C

CHEM : 2-Propanol, 1-phenoxy-

MOL FOR: C9 H12 O2

MOL WT : 152.19

------------------------------ 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) = 1.52

Log Kow (Exper. database match) = 1.61

Exper. Ref: BIOBYTE (1995)

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

Boiling Pt (deg C): 245.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 20.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0052 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.693 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 242.7 deg C

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

Water Solubility at 25 deg C (mg/L): 1.013e+004

log Kow used: 1.61 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.1e+004 mg/L (25 deg C)

Exper. Ref: DOW CHEMICAL COMPANY (1990)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10141 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.05E-008 atm-m3/mole (2.08E-003 Pa-m3/mole)

Group Method: 1.58E-007 atm-m3/mole (1.60E-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: 1.028E-007 atm-m3/mole (1.042E-002 Pa-m3/mole)

VP: 0.0052 mm Hg (source: MPBPVP)

WS: 1.01E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.61 (exp database)

Log Kaw used: -6.077 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.687

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0938

Biowin2 (Non-Linear Model) : 0.9976

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9867 (weeks )

Biowin4 (Primary Survey Model) : 3.8396 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6560

Biowin6 (MITI Non-Linear Model): 0.8036

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6685

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): 0.663 Pa (0.00497 mm Hg)

Log Koa (Koawin est ): 7.687

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

Mackay model : 4.53E-006

Octanol/air (Koa) model: 1.19E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000163

Mackay model : 0.000362

Octanol/air (Koa) model: 0.000954

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.1708 E-12 cm3/molecule-sec

Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.453 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000263 (Junge-Pankow, Mackay avg)

0.000954 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 22.87 L/kg (MCI method)

Log Koc: 1.359 (MCI method)

Koc : 28.85 L/kg (Kow method)

Log Koc: 1.460 (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 = 0.474 (BCF = 2.976 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1844 days (HL = 0.0654 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.571 (BCF = 3.726)

Log BAF Arnot-Gobas method (upper trophic) = 0.571 (BAF = 3.726)

log Kow used: 1.61 (expkow database)

Volatilization from Water:

Henry LC: 1.58E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4573 hours (190.5 days)

Half-Life from Model Lake : 4.999E+004 hours (2083 days)

Removal In Wastewater Treatment:

Total removal: 2.02 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.92 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 0.626 6.91 1000

Water 33.3 360 1000

Soil 66 720 1000

Sediment 0.0927 3.24e+003 0

Persistence Time: 435 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy