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: 91-86-1

SMILES : Cc1c(cc2CCC(Oc2c1)(C)CCCC(C)CCCC(C)CCCC(C)C)O

CHEM :

MOL FOR: C27 H46 O2

MOL WT : 402.67

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 11.08

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

Boiling Pt (deg C): 455.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 182.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.73E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 7.65E-006 (Modified Grain method)

MP (exp database): < 25 deg C

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

Water Solubility at 25 deg C (mg/L): 3.835e-006

log Kow used: 11.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.9634e-005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 2.92E-006 atm-m3/mole (2.96E-001 Pa-m3/mole)

Group Method: 6.89E-005 atm-m3/mole (6.99E+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: 7.916E-003 atm-m3/mole (8.021E+002 Pa-m3/mole)

VP: 5.73E-008 mm Hg (source: MPBPVP)

WS: 3.83E-006 mg/L (source: WSKOWWIN)

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

Log Kow used: 11.08 (KowWin est)

Log Kaw used: -3.923 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.003

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7290

Biowin2 (Non-Linear Model) : 0.4697

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9458 (months )

Biowin4 (Primary Survey Model) : 3.0931 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1580

Biowin6 (MITI Non-Linear Model): 0.0714

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7053

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): 7.64E-006 Pa (5.73E-008 mm Hg)

Log Koa (Koawin est ): 15.003

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

Mackay model : 0.393

Octanol/air (Koa) model: 247

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.934

Mackay model : 0.969

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 117.9855 E-12 cm3/molecule-sec

Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.088 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.952 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9.049E+006 L/kg (MCI method)

Log Koc: 6.957 (MCI method)

Koc : 1.89E+007 L/kg (Kow method)

Log Koc: 7.277 (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 = 1.526 (BCF = 33.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.4972 days (HL = 31.42 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.138 (BCF = 1.373)

Log BAF Arnot-Gobas method (upper trophic) = 2.587 (BAF = 386.1)

log Kow used: 11.08 (estimated)

Volatilization from Water:

Henry LC: 6.89E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 19.1 hours

Half-Life from Model Lake : 376.6 hours (15.69 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.059 2.18 1000

Water 13.4 1.44e+003 1000

Soil 84.9 2.88e+003 1000

Sediment 1.62 1.3e+004 0

Persistence Time: 1.67e+003 hr

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