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CAS Num: 051015-29-3
SMILES : O=C(c(c(cc(c1)C)CC2)c1)C2
CHEM : 1(2H)-Naphthalenone, 3,4-dihydro-6-methyl-
MOL FOR: C11 H12 O1
MOL WT : 160.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 270.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00408 (Modified Grain method)
VP (Pa, 25 deg C) : 0.544 (Modified Grain method)
Subcooled liquid VP: 0.00898 mm Hg (25 deg C, Mod-Grain method)
: 1.2 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 140.2
log Kow used: 3.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 325.89 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.99E-006 atm-m3/mole (7.09E-001 Pa-m3/mole)
Group Method: 2.23E-006 atm-m3/mole (2.26E-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: 6.135E-006 atm-m3/mole (6.216E-001 Pa-m3/mole)
VP: 0.00408 mm Hg (source: MPBPVP)
WS: 140 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.15 (KowWin est)
Log Kaw used: -3.544 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.694
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7874
Biowin2 (Non-Linear Model) : 0.8076
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6729 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4573 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4031
Biowin6 (MITI Non-Linear Model): 0.4378
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5757
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.2 Pa (0.00898 mm Hg)
Log Koa (Koawin est ): 6.694
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.51E-006
Octanol/air (Koa) model: 1.21E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.05E-005
Mackay model : 0.0002
Octanol/air (Koa) model: 9.71E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.1571 E-12 cm3/molecule-sec
Half-Life = 0.589 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.069 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000145 (Junge-Pankow, Mackay avg)
9.71E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 301.4 L/kg (MCI method)
Log Koc: 2.479 (MCI method)
Koc : 729.6 L/kg (Kow method)
Log Koc: 2.863 (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 = 1.158 (BCF = 14.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1669 days (HL = 0.6809 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.988 (BCF = 97.27)
Log BAF Arnot-Gobas method (upper trophic) = 1.988 (BAF = 97.28)
log Kow used: 3.15 (estimated)
Volatilization from Water:
Henry LC: 2.23E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 333.6 hours (13.9 days)
Half-Life from Model Lake : 3746 hours (156.1 days)
Removal In Wastewater Treatment:
Total removal: 7.30 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.05 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.562 14.1 1000
Water 20.1 900 1000
Soil 79 1.8e+003 1000
Sediment 0.341 8.1e+003 0
Persistence Time: 1.01e+003 hr