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CAS Number: 524-03-8
SMILES : n(cc(C)c1C2)cc1C(C2)C
CHEM : 5H-2-PYRINDINE, 6,7-DIHYDRO-4,7-DIMETHYL-, (S)-
MOL FOR: C10 H13 N1
MOL WT : 147.22
------------------------------ 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) = 3.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 222.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0871 (Modified Grain method)
VP (Pa, 25 deg C) : 11.6 (Modified Grain method)
Subcooled liquid VP: 0.106 mm Hg (25 deg C, Mod-Grain method)
: 14.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2648
log Kow used: 3.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1653.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
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: 1.99E-006 atm-m3/mole (2.01E-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: 6.372E-006 atm-m3/mole (6.456E-001 Pa-m3/mole)
VP: 0.0871 mm Hg (source: MPBPVP)
WS: 2.65E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.24 (KowWin est)
Log Kaw used: -3.522 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.762
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) : 0.2532
Biowin6 (MITI Non-Linear Model): 0.2239
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5118
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): 14.1 Pa (0.106 mm Hg)
Log Koa (Koawin est ): 6.762
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E-007
Octanol/air (Koa) model: 1.42E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.67E-006
Mackay model : 1.7E-005
Octanol/air (Koa) model: 0.000114
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.2619 E-12 cm3/molecule-sec
Half-Life = 1.708 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.497 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.23E-005 (Junge-Pankow, Mackay avg)
0.000114 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1117 L/kg (MCI method)
Log Koc: 3.048 (MCI method)
Koc : 782.7 L/kg (Kow method)
Log Koc: 2.894 (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 = 1.807 (BCF = 64.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2286 days (HL = 0.05907 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.344 (BCF = 22.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.344 (BAF = 22.08)
log Kow used: 3.24 (estimated)
Volatilization from Water:
Henry LC: 1.99E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 358.2 hours (14.93 days)
Half-Life from Model Lake : 4010 hours (167.1 days)
Removal In Wastewater Treatment:
Total removal: 8.43 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.18 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.08 41 1000
Water 17.7 900 1000
Soil 80.1 1.8e+003 1000
Sediment 1.1 8.1e+003 0
Persistence Time: 1.1e+003 hr