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CAS Number: 6164-87-0
SMILES : n1cc(CO)ccc1
CHEM :
MOL FOR: C6 H7 N1 O1
MOL WT : 109.13
------------------------------ 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) = -0.11
Log Kow (Exper. database match) = -0.02
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 214.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00115 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.153 (Mean VP of Antoine & Grain methods)
MP (exp database): -6.5 deg C
BP (exp database): 266 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.02 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.85E-010 atm-m3/mole (2.88E-005 Pa-m3/mole)
Group Method: 5.23E-011 atm-m3/mole (5.30E-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: 1.651E-010 atm-m3/mole (1.673E-005 Pa-m3/mole)
VP: 0.00115 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: -0.02 (exp database)
Log Kaw used: -7.934 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.914
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6998
Biowin2 (Non-Linear Model) : 0.7189
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9038 (weeks )
Biowin4 (Primary Survey Model) : 3.8010 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4923
Biowin6 (MITI Non-Linear Model): 0.5684
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2209
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): 0.156 Pa (0.00117 mm Hg)
Log Koa (Koawin est ): 7.914
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E-005
Octanol/air (Koa) model: 2.01E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000694
Mackay model : 0.00154
Octanol/air (Koa) model: 0.00161
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.3284 E-12 cm3/molecule-sec
Half-Life = 2.471 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.653 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00112 (Junge-Pankow, Mackay avg)
0.00161 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.56 L/kg (MCI method)
Log Koc: 1.024 (MCI method)
Koc : 4.775 L/kg (Kow method)
Log Koc: 0.679 (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) = -2.0577 days (HL = 0.008755 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.037 (BCF = 0.9193)
Log BAF Arnot-Gobas method (upper trophic) = -0.037 (BAF = 0.9193)
log Kow used: -0.02 (expkow database)
Volatilization from Water:
Henry LC: 5.23E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.169E+007 hours (4.873E+005 days)
Half-Life from Model Lake : 1.276E+008 hours (5.316E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00111 59.3 1000
Water 30.3 360 1000
Soil 69.7 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 643 hr