SMILES : C(#N)C(CCC(=C1C(CC2)(C)C)C2)C1
CHEM : 2-Naphthalenecarbonitrile, 1,2,3,4,5,6,7,8-octahydro-8,8-dimethyl-
CAS NUM: 072928-51-9
MOL FOR: C13 H19 N1
MOL WT : 189.30
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 294.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000914 (Modified Grain method)
Subcooled liquid VP: 0.00255 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.681
log Kow used: 4.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 74.147 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.64E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.863E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.40 (KowWin est)
Log Kaw used: -2.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.574
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7805
Biowin2 (Non-Linear Model) : 0.9624
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4863 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3560 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4199
Biowin6 (MITI Non-Linear Model): 0.2733
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3379
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): 0.34 Pa (0.00255 mm Hg)
Log Koa (Koawin est ): 6.574
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.82E-006
Octanol/air (Koa) model: 9.2E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000319
Mackay model : 0.000705
Octanol/air (Koa) model: 7.36E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 118.5778 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.082 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi): 0.000512 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2677
Log Koc: 3.428
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.690 (BCF = 489.7)
log Kow used: 4.40 (estimated)
Volatilization from Water:
Henry LC: 0.000164 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.39 hours
Half-Life from Model Lake : 184.3 hours (7.678 days)
Removal In Wastewater Treatment:
Total removal: 53.15 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 49.11 percent
Total to Air: 3.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0281 0.453 1000
Water 11.3 900 1000
Soil 81.9 1.8e+003 1000
Sediment 6.76 8.1e+003 0
Persistence Time: 1.05e+003 hr