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CAS Number: 3876-97-9
SMILES : c12c(C)c(C)ccc1cccc2C
CHEM : 1,2,8-TRIMETHYLNAPHTHALENE
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) = 4.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 282.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00406 (Modified Grain method)
VP (Pa, 25 deg C) : 0.541 (Modified Grain method)
MP (exp database): 33.5 deg C
Subcooled liquid VP: 0.00484 mm Hg (25 deg C, Mod-Grain method)
: 0.645 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.777
log Kow used: 4.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3722 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.07E-004 atm-m3/mole (7.16E+001 Pa-m3/mole)
Group Method: 4.55E-004 atm-m3/mole (4.62E+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: 1.904E-004 atm-m3/mole (1.929E+001 Pa-m3/mole)
VP: 0.00406 mm Hg (source: MPBPVP)
WS: 4.78 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.81 (KowWin est)
Log Kaw used: -1.539 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.349
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8305
Biowin2 (Non-Linear Model) : 0.9107
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5984 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3965 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3711
Biowin6 (MITI Non-Linear Model): 0.2959
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7564
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.3564
BioHC Half-Life (days) : 22.7214
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.645 Pa (0.00484 mm Hg)
Log Koa (Koawin est ): 6.349
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.65E-006
Octanol/air (Koa) model: 5.48E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000168
Mackay model : 0.000372
Octanol/air (Koa) model: 4.39E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 124.0664 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.035 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00027 (Junge-Pankow, Mackay avg)
4.39E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6777 L/kg (MCI method)
Log Koc: 3.831 (MCI method)
Koc : 1.493E+004 L/kg (Kow method)
Log Koc: 4.174 (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 = 2.841 (BCF = 693.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3858 days (HL = 2.431 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.938 (BCF = 867.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.947 (BAF = 884.5)
log Kow used: 4.81 (estimated)
Volatilization from Water:
Henry LC: 0.000455 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.011 hours
Half-Life from Model Lake : 142.3 hours (5.927 days)
Removal In Wastewater Treatment:
Total removal: 73.11 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 67.91 percent
Total to Air: 4.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.149 2.07 1000
Water 10.1 900 1000
Soil 85.9 1.8e+003 1000
Sediment 3.94 8.1e+003 0
Persistence Time: 975 hr