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CAS Number: 128-62-1

SMILES : COc2ccc1C(OC(=O)c1c2OC)C4N(C)CCc5cc3OCOc3c(OC)c45

CHEM : 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy

-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S

MOL FOR: C22 H23 N1 O7

MOL WT : 413.43

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

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

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

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

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

Physical Property Inputs:

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 1.97

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

Boiling Pt (deg C): 545.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 233.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.27E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 7.03E-009 (Modified Grain method)

MP (exp database): 176 deg C

Subcooled liquid VP: 1.95E-009 mm Hg (25 deg C, Mod-Grain method)

: 2.59E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 532.4

log Kow used: 1.97 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 300 mg/L (30 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 44 mg/L (20 deg C)

Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.3741 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines

Esters

Benzodioxoles

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

Bond Method : 7.92E-017 atm-m3/mole (8.02E-012 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: 5.385E-014 atm-m3/mole (5.456E-009 Pa-m3/mole)

VP: 5.27E-011 mm Hg (source: MPBPVP)

WS: 532 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.97 (KowWin est)

Log Kaw used: -14.490 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.460

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2339

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8055 (months )

Biowin4 (Primary Survey Model) : 3.5093 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7078

Biowin6 (MITI Non-Linear Model): 0.5304

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0771

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): 2.6E-007 Pa (1.95E-009 mm Hg)

Log Koa (Koawin est ): 16.460

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

Mackay model : 11.5

Octanol/air (Koa) model: 7.08E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 308.4094 E-12 cm3/molecule-sec

Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.970 Min

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.998 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.104E+004 L/kg (MCI method)

Log Koc: 4.909 (MCI method)

Koc : 99 L/kg (Kow method)

Log Koc: 1.996 (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 = 0.968 (BCF = 9.298 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.8541 days (HL = 0.001399 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.332 (BCF = 2.149)

Log BAF Arnot-Gobas method (upper trophic) = 0.332 (BAF = 2.149)

log Kow used: 1.97 (estimated)

Volatilization from Water:

Henry LC: 7.92E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.503E+013 hours (6.263E+011 days)

Half-Life from Model Lake : 1.64E+014 hours (6.832E+012 days)

Removal In Wastewater Treatment:

Total removal: 2.22 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.12 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 4.08e-008 0.832 1000

Water 4.9 1.44e+003 1000

Soil 66.8 2.88e+003 1000

Sediment 28.3 1.3e+004 0

Persistence Time: 3.93e+003 hr

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