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CAS Num: 000119-65-3

SMILES : n(ccc(c1ccc2)c2)c1

CHEM : Isoquinoline


MOL WT : 129.16

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.14

Log Kow (Exper. database match) = 2.08

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 240.18 (Adapted Stein & Brown method)

Melting Pt (deg C): 37.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0366 (Modified Grain method)

VP (Pa, 25 deg C) : 4.88 (Modified Grain method)

MP (exp database): 26.47 deg C

BP (exp database): 243.2 deg C

VP (exp database): 7.00E-02 mm Hg (9.33E+000 Pa) at 25 deg C

Subcooled liquid VP: 0.0724 mm Hg (25 deg C, exp database VP )

: 9.65 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 1551

log Kow used: 2.08 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4520 mg/L (25 deg C)

Exper. Ref: PEARLMAN,RS ET AL. (1984)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7160.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.88E-007 atm-m3/mole (6.97E-002 Pa-m3/mole)

Group Method: 4.15E-007 atm-m3/mole (4.21E-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: 4.010E-006 atm-m3/mole (4.064E-001 Pa-m3/mole)

VP: 0.0366 mm Hg (source: MPBPVP)

WS: 1.55E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.08 (exp database)

Log Kaw used: -4.551 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.631

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6861

Biowin2 (Non-Linear Model) : 0.7640

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9137 (weeks )

Biowin4 (Primary Survey Model) : 3.6614 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3854

Biowin6 (MITI Non-Linear Model): 0.4104

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1681

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): 9.65 Pa (0.0724 mm Hg)

Log Koa (Koawin est ): 6.631

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

Mackay model : 3.11E-007

Octanol/air (Koa) model: 1.05E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.12E-005

Mackay model : 2.49E-005

Octanol/air (Koa) model: 8.4E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.5000 E-12 cm3/molecule-sec

Half-Life = 1.258 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.100 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.8E-005 (Junge-Pankow, Mackay avg)

8.4E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1544 L/kg (MCI method)

Log Koc: 3.189 (MCI method)

Koc : 63.8 L/kg (Kow method)

Log Koc: 1.805 (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 = 1.039 (BCF = 10.95 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5201 days (HL = 0.3019 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.071 (BCF = 11.77)

Log BAF Arnot-Gobas method (upper trophic) = 1.071 (BAF = 11.77)

log Kow used: 2.08 (expkow database)

Volatilization from Water:

Henry LC: 4.15E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1605 hours (66.85 days)

Half-Life from Model Lake : 1.76E+004 hours (733.3 days)

Removal In Wastewater Treatment:

Total removal: 2.35 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.23 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.6 30.2 1000

Water 22.3 360 1000

Soil 74.9 720 1000

Sediment 1.16 3.24e+003 0

Persistence Time: 525 hr

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