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CAS Num: 104516-97-4
SMILES : C(#N)C1C(C2CCC1(C2)C)C
CHEM : Bicyclo[2.2.1]heptane-2-carbonitrile, 1,3-dimethyl-
MOL FOR: C10 H15 N1
MOL WT : 149.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 231.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0605 (Modified Grain method)
VP (Pa, 25 deg C) : 8.07 (Modified Grain method)
Subcooled liquid VP: 0.0695 mm Hg (25 deg C, Mod-Grain method)
: 9.26 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 142.8
log Kow used: 2.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 270.07 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.73E-005 atm-m3/mole (5.81E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.320E-005 atm-m3/mole (8.430E+000 Pa-m3/mole)
VP: 0.0605 mm Hg (source: MPBPVP)
WS: 143 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (KowWin est)
Log Kaw used: -2.630 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.510
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7996
Biowin2 (Non-Linear Model) : 0.9783
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5749 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4138 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5048
Biowin6 (MITI Non-Linear Model): 0.3122
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1010
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): 9.27 Pa (0.0695 mm Hg)
Log Koa (Koawin est ): 5.510
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.24E-007
Octanol/air (Koa) model: 7.94E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.17E-005
Mackay model : 2.59E-005
Octanol/air (Koa) model: 6.35E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.4361 E-12 cm3/molecule-sec
Half-Life = 1.662 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.943 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.88E-005 (Junge-Pankow, Mackay avg)
6.35E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 424.7 L/kg (MCI method)
Log Koc: 2.628 (MCI method)
Koc : 813.4 L/kg (Kow method)
Log Koc: 2.910 (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 v3.00):
Log BCF from regression-based method = 1.570 (BCF = 37.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2871 days (HL = 1.937 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.872 (BCF = 74.5)
Log BAF Arnot-Gobas method (upper trophic) = 1.872 (BAF = 74.51)
log Kow used: 2.88 (estimated)
Volatilization from Water:
Henry LC: 5.73E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.73 hours
Half-Life from Model Lake : 252.2 hours (10.51 days)
Removal In Wastewater Treatment:
Total removal: 7.57 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.59 percent
Total to Air: 2.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.63 39.9 1000
Water 16.9 900 1000
Soil 81.1 1.8e+003 1000
Sediment 0.397 8.1e+003 0
Persistence Time: 945 hr