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CAS Number: 28971-03-1
SMILES : Cc1c2CCCCc2ncc1
CHEM :
MOL FOR: C10 H13 N1
MOL WT : 147.22
------------------------------ 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) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 229.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0571 (Modified Grain method)
VP (Pa, 25 deg C) : 7.61 (Modified Grain method)
Subcooled liquid VP: 0.0739 mm Hg (25 deg C, Mod-Grain method)
: 9.85 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2292
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2549.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.36E-006 atm-m3/mole (7.46E-001 Pa-m3/mole)
Group Method: 2.62E-006 atm-m3/mole (2.66E-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: 4.826E-006 atm-m3/mole (4.890E-001 Pa-m3/mole)
VP: 0.0571 mm Hg (source: MPBPVP)
WS: 2.29E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -3.522 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.842
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6869
Biowin2 (Non-Linear Model) : 0.7333
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4351 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4110 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2266
Biowin6 (MITI Non-Linear Model): 0.1958
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4309
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): 9.85 Pa (0.0739 mm Hg)
Log Koa (Koawin est ): 6.842
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.04E-007
Octanol/air (Koa) model: 1.71E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.1E-005
Mackay model : 2.44E-005
Octanol/air (Koa) model: 0.000136
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.1839 E-12 cm3/molecule-sec
Half-Life = 1.307 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.683 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.77E-005 (Junge-Pankow, Mackay avg)
0.000136 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1244 L/kg (MCI method)
Log Koc: 3.095 (MCI method)
Koc : 866.7 L/kg (Kow method)
Log Koc: 2.938 (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 = 1.855 (BCF = 71.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2284 days (HL = 0.0591 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.355 (BCF = 22.63)
Log BAF Arnot-Gobas method (upper trophic) = 1.355 (BAF = 22.63)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 2.62E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 272.4 hours (11.35 days)
Half-Life from Model Lake : 3073 hours (128 days)
Removal In Wastewater Treatment:
Total removal: 9.67 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.38 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.934 31.4 1000
Water 17.7 900 1000
Soil 80.1 1.8e+003 1000
Sediment 1.23 8.1e+003 0
Persistence Time: 1.08e+003 hr