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CAS Number: 2027-17-0
SMILES : c(c(ccc1C(C)C)ccc2)(c2)c1
CHEM : Naphthalene, 2-(1-methylethyl)-
MOL FOR: C13 H14
MOL WT : 170.26
------------------------------ 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) = 4.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 273.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0102 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.36 (Mean VP of Antoine & Grain methods)
MP (exp database): 14.5 deg C
BP (exp database): 268.2 deg C
VP (exp database): 5.18E-03 mm Hg (6.91E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.885
log Kow used: 4.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1795 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-003 atm-m3/mole (1.04E+002 Pa-m3/mole)
Group Method: 8.48E-004 atm-m3/mole (8.59E+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: 3.319E-004 atm-m3/mole (3.363E+001 Pa-m3/mole)
VP: 0.0102 mm Hg (source: MPBPVP)
WS: 6.88 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.63 (KowWin est)
Log Kaw used: -1.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.010
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7212
Biowin2 (Non-Linear Model) : 0.7628
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7481 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5336 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2542
Biowin6 (MITI Non-Linear Model): 0.2232
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0724
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1144
BioHC Half-Life (days) : 13.0148
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.691 Pa (0.00518 mm Hg)
Log Koa (Koawin est ): 6.010
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.34E-006
Octanol/air (Koa) model: 2.51E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000157
Mackay model : 0.000347
Octanol/air (Koa) model: 2.01E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.5198 E-12 cm3/molecule-sec
Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.398 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000252 (Junge-Pankow, Mackay avg)
2.01E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7393 L/kg (MCI method)
Log Koc: 3.869 (MCI method)
Koc : 1.042E+004 L/kg (Kow method)
Log Koc: 4.018 (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 = 2.719 (BCF = 523.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7941 days (HL = 6.224 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.308 (BCF = 2031)
Log BAF Arnot-Gobas method (upper trophic) = 3.372 (BAF = 2354)
log Kow used: 4.63 (estimated)
Volatilization from Water:
Henry LC: 0.000848 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.232 hours
Half-Life from Model Lake : 133.8 hours (5.574 days)
Removal In Wastewater Treatment:
Total removal: 68.59 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 58.09 percent
Total to Air: 9.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.354 4.8 1000
Water 9.43 900 1000
Soil 86.2 1.8e+003 1000
Sediment 4.03 8.1e+003 0
Persistence Time: 952 hr