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CAS Number: 343346-17-8

SMILES : C1C2CC3CC1CC(C2)(C3)NC(=O)c4cc(c(c(c4)O)O)O


MOL FOR: C17 H21 N1 O4

MOL WT : 303.36

------------------------------ 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) = 3.25

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

Boiling Pt (deg C): 512.38 (Adapted Stein & Brown method)

Melting Pt (deg C): 218.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.17E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 2.89E-010 (Modified Grain method)

Subcooled liquid VP: 2.51E-010 mm Hg (25 deg C, Mod-Grain method)

: 3.35E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 74.52

log Kow used: 3.25 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 520.59 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


Phenols, Poly

Phenol Amines

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

Bond Method : 6.01E-021 atm-m3/mole (6.09E-016 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: 1.162E-014 atm-m3/mole (1.178E-009 Pa-m3/mole)

VP: 2.17E-012 mm Hg (source: MPBPVP)

WS: 74.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.25 (KowWin est)

Log Kaw used: -18.610 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.860

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9768

Biowin2 (Non-Linear Model) : 0.9164

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4316 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5811 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3687

Biowin6 (MITI Non-Linear Model): 0.0988

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6164

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): 3.35E-008 Pa (2.51E-010 mm Hg)

Log Koa (Koawin est ): 21.860

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

Mackay model : 89.6

Octanol/air (Koa) model: 1.78E+009

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 = 190.5237 E-12 cm3/molecule-sec

Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.674 Hrs

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 : 1930 L/kg (MCI method)

Log Koc: 3.286 (MCI method)

Koc : 433 L/kg (Kow method)

Log Koc: 2.636 (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 = 1.813 (BCF = 64.96 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.2594 days (HL = 0.005504 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.803 (BCF = 6.349)

Log BAF Arnot-Gobas method (upper trophic) = 0.803 (BAF = 6.349)

log Kow used: 3.25 (estimated)

Volatilization from Water:

Henry LC: 6.01E-021 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.697E+017 hours (7.07E+015 days)

Half-Life from Model Lake : 1.851E+018 hours (7.713E+016 days)

Removal In Wastewater Treatment:

Total removal: 8.47 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.33 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 2.24e-010 1.35 1000

Water 11.4 900 1000

Soil 87.4 1.8e+003 1000

Sediment 1.24 8.1e+003 0

Persistence Time: 1.86e+003 hr

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