This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number:
SMILES : ON=Cc1ccc(C)cc1
CHEM :
MOL FOR: C8 H9 N1 O1
MOL WT : 135.17
------------------------------ 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) = 2.41
Log Kow (Exper. database match) = 2.40
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 263.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00134 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.179 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 782.1
log Kow used: 2.40 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 283.22 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.94E-007 atm-m3/mole (4.00E-002 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: 3.047E-007 atm-m3/mole (3.088E-002 Pa-m3/mole)
VP: 0.00134 mm Hg (source: MPBPVP)
WS: 782 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.40 (exp database)
Log Kaw used: -4.793 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.193
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7379
Biowin2 (Non-Linear Model) : 0.8411
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8256 (weeks )
Biowin4 (Primary Survey Model) : 3.5842 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3746
Biowin6 (MITI Non-Linear Model): 0.4192
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1157
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): 0.18 Pa (0.00135 mm Hg)
Log Koa (Koawin est ): 7.193
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67E-005
Octanol/air (Koa) model: 3.83E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000602
Mackay model : 0.00133
Octanol/air (Koa) model: 0.000306
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.2015 E-12 cm3/molecule-sec
Half-Life = 1.304 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.650 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000967 (Junge-Pankow, Mackay avg)
0.000306 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1304 L/kg (MCI method)
Log Koc: 3.115 (MCI method)
Koc : 120.9 L/kg (Kow method)
Log Koc: 2.083 (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 = 1.251 (BCF = 17.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8803 days (HL = 0.1317 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.231 (BCF = 17.01)
Log BAF Arnot-Gobas method (upper trophic) = 1.231 (BAF = 17.01)
log Kow used: 2.40 (expkow database)
Volatilization from Water:
Henry LC: 3.94E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1729 hours (72.04 days)
Half-Life from Model Lake : 1.896E+004 hours (789.9 days)
Removal In Wastewater Treatment:
Total removal: 2.86 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.74 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 1.61 31.3 1000
Water 22.3 360 1000
Soil 75.1 720 1000
Sediment 0.995 3.24e+003 0
Persistence Time: 528 hr