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CAS Num: 041890-92-0
SMILES : O(C(CCCC(C(O)C)C)(C)C)C
CHEM : 2-Octanol, 7-methoxy-3,7-dimethyl-
MOL FOR: C11 H24 O2
MOL WT : 188.31
------------------------------ 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) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 229.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 8.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0119 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.58 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 707.1
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3532.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.04E-007 atm-m3/mole (4.09E-002 Pa-m3/mole)
Group Method: 2.62E-007 atm-m3/mole (2.66E-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: 4.170E-006 atm-m3/mole (4.225E-001 Pa-m3/mole)
VP: 0.0119 mm Hg (source: MPBPVP)
WS: 707 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -4.782 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.542
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2853
Biowin2 (Non-Linear Model) : 0.0241
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7222 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5423 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4311
Biowin6 (MITI Non-Linear Model): 0.3945
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2742
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): 1.48 Pa (0.0111 mm Hg)
Log Koa (Koawin est ): 7.542
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-006
Octanol/air (Koa) model: 8.55E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-005
Mackay model : 0.000162
Octanol/air (Koa) model: 0.000684
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.3899 E-12 cm3/molecule-sec
Half-Life = 0.525 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.295 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000118 (Junge-Pankow, Mackay avg)
0.000684 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.17 L/kg (MCI method)
Log Koc: 1.480 (MCI method)
Koc : 89.06 L/kg (Kow method)
Log Koc: 1.950 (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 = 1.491 (BCF = 30.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6381 days (HL = 0.2301 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.563 (BCF = 36.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.563 (BAF = 36.57)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 2.62E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3068 hours (127.8 days)
Half-Life from Model Lake : 3.358E+004 hours (1399 days)
Removal In Wastewater Treatment:
Total removal: 4.11 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.99 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.566 12.6 1000
Water 32.2 900 1000
Soil 67.1 1.8e+003 1000
Sediment 0.108 8.1e+003 0
Persistence Time: 836 hr