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CAS Number: 581-40-8
SMILES : Cc2cc1ccccc1cc2C
CHEM : 2,3-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) = 4.40
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): 0.00173 (Modified Grain method)
VP (Pa, 25 deg C) : 0.231 (Modified Grain method)
MP (exp database): 105 deg C
BP (exp database): 268 deg C
VP (exp database): 1.10E-03 mm Hg (1.47E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.0068 mm Hg (25 deg C, exp database VP )
: 0.907 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.44
log Kow used: 4.40 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.99 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: 9.20E-04 atm-m3/mole (9.32E+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: 2.859E-005 atm-m3/mole (2.897E+000 Pa-m3/mole)
VP: 0.00173 mm Hg (source: MPBPVP)
WS: 12.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.40 (exp database)
Log Kaw used: -1.425 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.825
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): 0.907 Pa (0.0068 mm Hg)
Log Koa (Koawin est ): 5.825
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.31E-006
Octanol/air (Koa) model: 1.64E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00012
Mackay model : 0.000265
Octanol/air (Koa) model: 1.31E-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):
0.000192 (Junge-Pankow, Mackay avg)
1.31E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4056 L/kg (MCI method)
Log Koc: 3.608 (MCI method)
Koc : 6582 L/kg (Kow method)
Log Koc: 3.818 (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 = 2.570 (BCF = 371.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4710 days (HL = 2.958 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.586 (BCF = 385.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.587 (BAF = 386)
log Kow used: 4.40 (expkow database)
Volatilization from Water:
Henry LC: 0.00092 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.071 hours
Half-Life from Model Lake : 127.4 hours (5.308 days)
Removal In Wastewater Treatment:
Total removal: 60.60 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 46.01 percent
Total to Air: 14.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.277 3.34 1000
Water 9.99 900 1000
Soil 87.4 1.8e+003 1000
Sediment 2.33 8.1e+003 0
Persistence Time: 894 hr