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CAS Number: 696-60-6

SMILES : c1cc(ccc1CN)O

CHEM :

MOL FOR: C7 H9 N1 O1

MOL WT : 123.16

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 0.59

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

Boiling Pt (deg C): 241.52 (Adapted Stein & Brown method)

Melting Pt (deg C): 49.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0106 (Modified Grain method)

VP (Pa, 25 deg C) : 1.41 (Modified Grain method)

Subcooled liquid VP: 0.0178 mm Hg (25 deg C, Mod-Grain method)

: 2.38 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: 0.59 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

Phenols

Benzyl Amines

Phenol Amines

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

Bond Method : 6.36E-011 atm-m3/mole (6.45E-006 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: 1.718E-009 atm-m3/mole (1.741E-004 Pa-m3/mole)

VP: 0.0106 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.59 (KowWin est)

Log Kaw used: -8.585 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.175

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9586

Biowin2 (Non-Linear Model) : 0.9637

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0078 (weeks )

Biowin4 (Primary Survey Model) : 3.7530 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4204

Biowin6 (MITI Non-Linear Model): 0.3847

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7050

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): 2.37 Pa (0.0178 mm Hg)

Log Koa (Koawin est ): 9.175

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

Mackay model : 1.26E-006

Octanol/air (Koa) model: 0.000367

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.57E-005

Mackay model : 0.000101

Octanol/air (Koa) model: 0.0285

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 70.4294 E-12 cm3/molecule-sec

Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.822 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

7.34E-005 (Junge-Pankow, Mackay avg)

0.0285 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 351.1 L/kg (MCI method)

Log Koc: 2.545 (MCI method)

Koc : 24.92 L/kg (Kow method)

Log Koc: 1.397 (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) = -1.4365 days (HL = 0.0366 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.055 (BCF = 1.136)

Log BAF Arnot-Gobas method (upper trophic) = 0.055 (BAF = 1.136)

log Kow used: 0.59 (estimated)

Volatilization from Water:

Henry LC: 6.36E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.022E+007 hours (4.257E+005 days)

Half-Life from Model Lake : 1.115E+008 hours (4.644E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 0.00112 3.65 1000

Water 17 360 1000

Soil 82.7 720 1000

Sediment 0.252 3.24e+003 0

Persistence Time: 771 hr

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