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CAS Number: 57-94-3

SMILES : CN2C1c3cc(c(OC)cc3CC2)Oc4c(O)ccc(c4)CC5c6c(c(O)c(OC)cc6CCN5(C)C)Oc7cc

c(cc7)C1

CHEM : 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxa

cycloeicosino[2,3,4-ij]isoquinolinium, 2,3,13a,14,

MOL FOR: C37 H41 N2 O6

MOL WT : 609.75

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

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

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

Physical Property Inputs:

------------------------------ EPI SUMMARY (v3.20) --------------------------

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 3.81

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

Boiling Pt (deg C): 898.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.93E-026 (Modified Grain method)

VP (Pa, 25 deg C) : 6.58E-024 (Modified Grain method)

Subcooled liquid VP: 2.53E-022 mm Hg (25 deg C, Mod-Grain method)

: 3.37E-020 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.2304

log Kow used: 3.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.7389e-006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

Phenols, Poly

Phenol Amines

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

Bond Method : 4.13E-032 atm-m3/mole (4.18E-027 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: 1.717E-025 atm-m3/mole (1.739E-020 Pa-m3/mole)

VP: 4.93E-026 mm Hg (source: MPBPVP)

WS: 0.23 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.81 (KowWin est)

Log Kaw used: -29.773 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 33.583

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2299

Biowin2 (Non-Linear Model) : 0.9948

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.1778 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.7938 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.4052

Biowin6 (MITI Non-Linear Model): 0.0005

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.8161

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): 3.37E-020 Pa (2.53E-022 mm Hg)

Log Koa (Koawin est ): 33.583

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

Mackay model : 8.89E+013

Octanol/air (Koa) model: 9.4E+020

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 342.0803 E-12 cm3/molecule-sec

Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.513 Min

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6.96E+008 L/kg (MCI method)

Log Koc: 8.843 (MCI method)

Koc : 2116 L/kg (Kow method)

Log Koc: 3.326 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.9410 days (HL = 0.001145 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.679)

Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.679)

log Kow used: 3.81 (estimated)

Volatilization from Water:

Henry LC: 4.13E-032 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.501E+028 hours (1.459E+027 days)

Half-Life from Model Lake : 3.819E+029 hours (1.591E+028 days)

Removal In Wastewater Treatment:

Total removal: 22.20 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 21.94 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 4.16e-010 0.75 1000

Water 0.548 4.32e+003 1000

Soil 52.1 8.64e+003 1000

Sediment 47.4 3.89e+004 0

Persistence Time: 1.51e+004 hr

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