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CAS Num: 000108-38-3
SMILES : c(cccc1C)(c1)C
CHEM : Benzene, 1,3-dimethyl-
MOL FOR: C8 H10
MOL WT : 106.17
------------------------------ 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) = 3.09
Log Kow (Exper. database match) = 3.20
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 148.29 (Adapted Stein & Brown method)
Melting Pt (deg C): -40.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.62 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 883 (Mean VP of Antoine & Grain methods)
MP (exp database): -47.8 deg C
BP (exp database): 139.1 deg C
VP (exp database): 8.29E+00 mm Hg (1.11E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 207.2
log Kow used: 3.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 161 mg/L (25 deg C)
Exper. Ref: SANEMASA,I ET AL. (1982)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 161.92 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.56E-003 atm-m3/mole (6.65E+002 Pa-m3/mole)
Group Method: 6.14E-003 atm-m3/mole (6.23E+002 Pa-m3/mole)
Exper Database: 7.18E-03 atm-m3/mole (7.28E+002 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: 4.463E-003 atm-m3/mole (4.522E+002 Pa-m3/mole)
VP: 6.62 mm Hg (source: MPBPVP)
WS: 207 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (exp database)
Log Kaw used: -0.532 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.732
Log Koa (experimental database): 3.780
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8063
Biowin2 (Non-Linear Model) : 0.9343
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8149 (weeks )
Biowin4 (Primary Survey Model) : 3.5575 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5121
Biowin6 (MITI Non-Linear Model): 0.6355
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2892
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6475
BioHC Half-Life (days) : 4.4415
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.11E+003 Pa (8.29 mm Hg)
Log Koa (Exp database): 3.780
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.71E-009
Octanol/air (Koa) model: 1.48E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.8E-008
Mackay model : 2.17E-007
Octanol/air (Koa) model: 1.18E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.5606 E-12 cm3/molecule-sec
Half-Life = 0.789 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.465 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.58E-007 (Junge-Pankow, Mackay avg)
1.18E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 375.3 L/kg (MCI method)
Log Koc: 2.574 (MCI method)
Koc : 598.2 L/kg (Kow method)
Log Koc: 2.777 (Kow method)
Experimental Log Koc: 2.25 (database)
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 = 1.778 (BCF = 60.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0062 days (HL = 0.9857 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.076 (BCF = 119.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.076 (BAF = 119.2)
log Kow used: 3.20 (expkow database)
Volatilization from Water:
Henry LC: 0.00718 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.135 hours
Half-Life from Model Lake : 98.79 hours (4.116 days)
Removal In Wastewater Treatment:
Total removal: 74.82 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 4.82 percent
Total to Air: 69.94 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.47 10.9 1000
Water 40.6 360 1000
Soil 52.3 720 1000
Sediment 0.632 3.24e+003 0
Persistence Time: 155 hr