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CAS Number: 571-58-4
SMILES : Cc1ccc(C)c2ccccc12
CHEM : 1,4-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) = 4.37
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): 0.0103 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.37 (Mean VP of Antoine & Grain methods)
MP (exp database): 7.6 deg C
BP (exp database): 268 deg C
VP (exp database): 2.14E-02 mm Hg (2.85E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.2
log Kow used: 4.37 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 11.4 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)
Exper Database: 3.86E-04 atm-m3/mole (3.91E+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: 1.604E-004 atm-m3/mole (1.625E+001 Pa-m3/mole)
VP: 0.0103 mm Hg (source: MPBPVP)
WS: 13.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.37 (exp database)
Log Kaw used: -1.802 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.172
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): 2.85 Pa (0.0214 mm Hg)
Log Koa (Koawin est ): 6.172
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.05E-006
Octanol/air (Koa) model: 3.65E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.8E-005
Mackay model : 8.41E-005
Octanol/air (Koa) model: 2.92E-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):
6.1E-005 (Junge-Pankow, Mackay avg)
2.92E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4139 L/kg (MCI method)
Log Koc: 3.617 (MCI method)
Koc : 6199 L/kg (Kow method)
Log Koc: 3.792 (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 = 2.550 (BCF = 355.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4617 days (HL = 2.896 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.905 (BCF = 803.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.909 (BAF = 811.2)
log Kow used: 4.37 (expkow database)
Volatilization from Water:
Henry LC: 0.000386 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.171 hours
Half-Life from Model Lake : 139.4 hours (5.808 days)
Removal In Wastewater Treatment:
Total removal: 54.38 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 46.43 percent
Total to Air: 7.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.266 3.7 1000
Water 10.6 900 1000
Soil 86.6 1.8e+003 1000
Sediment 2.53 8.1e+003 0
Persistence Time: 953 hr