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CAS Number: 7664-66-6
SMILES : Nc1ccc(OC(C)C)cc1
CHEM :
MOL FOR: C9 H13 N1 O1
MOL WT : 151.21
------------------------------ 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) = 2.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 249.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0201 (Modified Grain method)
VP (Pa, 25 deg C) : 2.67 (Modified Grain method)
Subcooled liquid VP: 0.0273 mm Hg (25 deg C, Mod-Grain method)
: 3.64 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1290
log Kow used: 2.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2028.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.98E-007 atm-m3/mole (2.01E-002 Pa-m3/mole)
Group Method: 5.60E-006 atm-m3/mole (5.68E-001 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: 3.100E-006 atm-m3/mole (3.141E-001 Pa-m3/mole)
VP: 0.0201 mm Hg (source: MPBPVP)
WS: 1.29E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.07 (KowWin est)
Log Kaw used: -5.092 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.162
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5737
Biowin2 (Non-Linear Model) : 0.7690
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6719 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5983 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2829
Biowin6 (MITI Non-Linear Model): 0.2102
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0296
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): 3.64 Pa (0.0273 mm Hg)
Log Koa (Koawin est ): 7.162
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.24E-007
Octanol/air (Koa) model: 3.56E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.98E-005
Mackay model : 6.59E-005
Octanol/air (Koa) model: 0.000285
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.2836 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.219 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.78E-005 (Junge-Pankow, Mackay avg)
0.000285 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 125.7 L/kg (MCI method)
Log Koc: 2.099 (MCI method)
Koc : 127.2 L/kg (Kow method)
Log Koc: 2.104 (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 = 1.030 (BCF = 10.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7116 days (HL = 0.1943 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.026 (BCF = 10.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.026 (BAF = 10.62)
log Kow used: 2.07 (estimated)
Volatilization from Water:
Henry LC: 5.6E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 129.8 hours (5.409 days)
Half-Life from Model Lake : 1519 hours (63.3 days)
Removal In Wastewater Treatment:
Total removal: 2.62 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.21 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.135 2.44 1000
Water 23.3 900 1000
Soil 76.4 1.8e+003 1000
Sediment 0.186 8.1e+003 0
Persistence Time: 907 hr