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: 1122-71-0
SMILES : n1c(CO)cccc1C
CHEM :
MOL FOR: C7 H9 N1 O1
MOL WT : 123.16
------------------------------ 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) = 0.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00675 (Modified Grain method)
VP (Pa, 25 deg C) : 0.9 (Modified Grain method)
Subcooled liquid VP: 0.00873 mm Hg (25 deg C, Mod-Grain method)
: 1.16 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: 0.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.14E-010 atm-m3/mole (3.18E-005 Pa-m3/mole)
Group Method: 9.30E-011 atm-m3/mole (9.42E-006 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: 1.094E-009 atm-m3/mole (1.108E-004 Pa-m3/mole)
VP: 0.00675 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: 0.43 (KowWin est)
Log Kaw used: -7.892 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.322
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7477
Biowin2 (Non-Linear Model) : 0.7886
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7980 (weeks )
Biowin4 (Primary Survey Model) : 3.7122 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4838
Biowin6 (MITI Non-Linear Model): 0.5144
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9445
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): 1.16 Pa (0.00873 mm Hg)
Log Koa (Koawin est ): 8.322
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.58E-006
Octanol/air (Koa) model: 5.15E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.31E-005
Mackay model : 0.000206
Octanol/air (Koa) model: 0.0041
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.9452 E-12 cm3/molecule-sec
Half-Life = 1.799 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.589 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00015 (Junge-Pankow, Mackay avg)
0.0041 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.94 L/kg (MCI method)
Log Koc: 1.229 (MCI method)
Koc : 8.47 L/kg (Kow method)
Log Koc: 0.928 (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) = -2.1296 days (HL = 0.007421 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.019 (BCF = 0.9582)
Log BAF Arnot-Gobas method (upper trophic) = -0.019 (BAF = 0.9582)
log Kow used: 0.43 (estimated)
Volatilization from Water:
Henry LC: 9.3E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.987E+006 hours (2.911E+005 days)
Half-Life from Model Lake : 7.622E+007 hours (3.176E+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 0.00191 43.2 1000
Water 27.6 360 1000
Soil 72.3 720 1000
Sediment 0.0701 3.24e+003 0
Persistence Time: 665 hr