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CAS Number: 581-42-0
SMILES : Cc2ccc1cc(C)ccc1c2
CHEM : 2,6-Dimethylnaphthalene
MOL FOR: C12 H12
MOL WT : 156.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.26
Log Kow (Exper. database match) = 4.31
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 266.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00245 (Modified Grain method)
VP (Pa, 25 deg C) : 0.327 (Modified Grain method)
MP (exp database): 97 deg C
BP (exp database): 265 deg C
VP (exp database): 5.68E-03 mm Hg (7.57E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.0293 mm Hg (25 deg C, exp database VP )
: 3.9 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 14.85
log Kow used: 4.31 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2212 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.41E-004 atm-m3/mole (6.49E+001 Pa-m3/mole)
Group Method: 4.25E-004 atm-m3/mole (4.31E+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: 3.391E-005 atm-m3/mole (3.436E+000 Pa-m3/mole)
VP: 0.00245 mm Hg (source: MPBPVP)
WS: 14.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.31 (exp database)
Log Kaw used: -1.582 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.892
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7825
Biowin2 (Non-Linear Model) : 0.8748
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7042 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4853 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3796
Biowin6 (MITI Non-Linear Model): 0.3432
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4800
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1526
BioHC Half-Life (days) : 14.2117
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.91 Pa (0.0293 mm Hg)
Log Koa (Koawin est ): 5.892
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.68E-007
Octanol/air (Koa) model: 1.91E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.77E-005
Mackay model : 6.14E-005
Octanol/air (Koa) model: 1.53E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.3968 E-12 cm3/molecule-sec
Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.850 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.46E-005 (Junge-Pankow, Mackay avg)
1.53E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3975 L/kg (MCI method)
Log Koc: 3.599 (MCI method)
Koc : 5499 L/kg (Kow method)
Log Koc: 3.740 (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 = 2.511 (BCF = 324.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4433 days (HL = 2.775 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.873 (BCF = 746.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.877 (BAF = 752.8)
log Kow used: 4.31 (expkow database)
Volatilization from Water:
Henry LC: 0.000425 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.997 hours
Half-Life from Model Lake : 137.5 hours (5.729 days)
Removal In Wastewater Treatment:
Total removal: 52.17 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 43.09 percent
Total to Air: 8.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.271 3.7 1000
Water 10.5 900 1000
Soil 86.8 1.8e+003 1000
Sediment 2.41 8.1e+003 0
Persistence Time: 946 hr