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CAS Number: 18454-89-2
SMILES : CC2=CC=C1C2=CC(=CCC1C)CC
CHEM :
MOL FOR: C14 H18
MOL WT : 186.30
------------------------------ 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) = 5.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 263.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0139 (Modified Grain method)
VP (Pa, 25 deg C) : 1.86 (Modified Grain method)
Subcooled liquid VP: 0.0221 mm Hg (25 deg C, Mod-Grain method)
: 2.95 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2462
log Kow used: 5.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7475 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.91E-001 atm-m3/mole (2.95E+004 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: 1.384E-002 atm-m3/mole (1.402E+003 Pa-m3/mole)
VP: 0.0139 mm Hg (source: MPBPVP)
WS: 0.246 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.60 (KowWin est)
Log Kaw used: 1.075 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.525
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6589
Biowin2 (Non-Linear Model) : 0.5898
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7875 (weeks )
Biowin4 (Primary Survey Model) : 3.5790 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2655
Biowin6 (MITI Non-Linear Model): 0.1049
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2487
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9366
BioHC Half-Life (days) : 8.6425
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.95 Pa (0.0221 mm Hg)
Log Koa (Koawin est ): 4.525
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.02E-006
Octanol/air (Koa) model: 8.22E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.68E-005
Mackay model : 8.14E-005
Octanol/air (Koa) model: 6.58E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 277.3115 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.771 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.796249 E-17 cm3/molecule-sec
Half-Life = 0.083 Days (at 7E11 mol/cm3)
Half-Life = 1.994 Hrs
Fraction sorbed to airborne particulates (phi):
5.91E-005 (Junge-Pankow, Mackay avg)
6.58E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.267E+004 L/kg (MCI method)
Log Koc: 4.103 (MCI method)
Koc : 7.242E+004 L/kg (Kow method)
Log Koc: 4.860 (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 = 3.361 (BCF = 2298 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6174 days (HL = 41.44 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.921 (BCF = 8341)
Log BAF Arnot-Gobas method (upper trophic) = 4.993 (BAF = 9.848e+004)
log Kow used: 5.60 (estimated)
Volatilization from Water:
Henry LC: 0.291 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.396 hours
Half-Life from Model Lake : 129.7 hours (5.403 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.19 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 58.80 percent
Total to Air: 40.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.44 0.632 1000
Water 40 360 1000
Soil 44.8 720 1000
Sediment 14.7 3.24e+003 0
Persistence Time: 154 hr