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: 2131-38-6

SMILES : c12c(C)cc(C)cc1ccc(C)c2


MOL FOR: C13 H14

MOL WT : 170.26

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 4.81

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

Boiling Pt (deg C): 282.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 55.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00484 (Modified Grain method)

VP (Pa, 25 deg C) : 0.645 (Modified Grain method)

MP (exp database): 12 deg C

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

Water Solubility at 25 deg C (mg/L): 4.777

log Kow used: 4.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.3722 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.07E-004 atm-m3/mole (7.16E+001 Pa-m3/mole)

Group Method: 4.55E-004 atm-m3/mole (4.62E+001 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: 2.270E-004 atm-m3/mole (2.300E+001 Pa-m3/mole)

VP: 0.00484 mm Hg (source: MPBPVP)

WS: 4.78 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.81 (KowWin est)

Log Kaw used: -1.539 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.349

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8305

Biowin2 (Non-Linear Model) : 0.9107

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5984 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3965 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3711

Biowin6 (MITI Non-Linear Model): 0.2959

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7564

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.3564

BioHC Half-Life (days) : 22.7214

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

Vapor pressure (liquid/subcooled): 0.645 Pa (0.00484 mm Hg)

Log Koa (Koawin est ): 6.349

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

Mackay model : 4.65E-006

Octanol/air (Koa) model: 5.48E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000168

Mackay model : 0.000372

Octanol/air (Koa) model: 4.39E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 124.0664 E-12 cm3/molecule-sec

Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.035 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00027 (Junge-Pankow, Mackay avg)

4.39E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6508 L/kg (MCI method)

Log Koc: 3.813 (MCI method)

Koc : 1.493E+004 L/kg (Kow method)

Log Koc: 4.174 (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 = 2.841 (BCF = 693.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3858 days (HL = 2.431 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.938 (BCF = 867.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.947 (BAF = 884.5)

log Kow used: 4.81 (estimated)

Volatilization from Water:

Henry LC: 0.000455 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.011 hours

Half-Life from Model Lake : 142.3 hours (5.927 days)

Removal In Wastewater Treatment:

Total removal: 73.11 percent

Total biodegradation: 0.59 percent

Total sludge adsorption: 67.91 percent

Total to Air: 4.61 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.149 2.07 1000

Water 10.1 900 1000

Soil 86 1.8e+003 1000

Sediment 3.79 8.1e+003 0

Persistence Time: 972 hr

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