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CAS Number: 1123-96-2
SMILES : n1c(CC)c(C)cc(C)c1
CHEM :
MOL FOR: C9 H13 N1
MOL WT : 135.21
------------------------------ 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) = 2.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.399 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 53.1 (Mean VP of Antoine & Grain methods)
BP (exp database): 198 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5421
log Kow used: 2.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3260.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-005 atm-m3/mole (1.27E+000 Pa-m3/mole)
Group Method: 1.47E-005 atm-m3/mole (1.49E+000 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: 1.309E-005 atm-m3/mole (1.327E+000 Pa-m3/mole)
VP: 0.399 mm Hg (source: MPBPVP)
WS: 5.42E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.94 (KowWin est)
Log Kaw used: -3.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.228
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6926
Biowin2 (Non-Linear Model) : 0.7653
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4617 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4283 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3205
Biowin6 (MITI Non-Linear Model): 0.2520
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3414
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): 48.5 Pa (0.364 mm Hg)
Log Koa (Koawin est ): 6.228
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.18E-008
Octanol/air (Koa) model: 4.15E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.23E-006
Mackay model : 4.95E-006
Octanol/air (Koa) model: 3.32E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.4454 E-12 cm3/molecule-sec
Half-Life = 2.406 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.873 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.59E-006 (Junge-Pankow, Mackay avg)
3.32E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 576.6 L/kg (MCI method)
Log Koc: 2.761 (MCI method)
Koc : 534.2 L/kg (Kow method)
Log Koc: 2.728 (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 = 1.605 (BCF = 40.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0819 days (HL = 0.08282 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.390 (BCF = 24.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.390 (BAF = 24.53)
log Kow used: 2.94 (estimated)
Volatilization from Water:
Henry LC: 1.47E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 47.5 hours (1.979 days)
Half-Life from Model Lake : 615.7 hours (25.65 days)
Removal In Wastewater Treatment:
Total removal: 5.97 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.07 percent
Total to Air: 0.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.57 57.7 1000
Water 18.1 900 1000
Soil 79.8 1.8e+003 1000
Sediment 0.576 8.1e+003 0
Persistence Time: 1.03e+003 hr