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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
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201-562-1
[EINECS/ELINCS]
Phthalic acid, butyl octyl ester
1,2-Benzenedicarboxylic acid, butyl octyl ester
84-78-6
[RN]
BOP
Butyl octyl phthalate
Octyl butyl phthalate
Phthalic acid, butyl octyl ester (6CI,7CI,8CI)
Plasticizer BOP
Plasticizer OBP
More...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
6.95
XLogP:
6.90
ALOGPS:
6.47
|
# of Rule of 5 Violations: |
1
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|
ACD/LogD (pH 5.5): |
6.95
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ACD/LogD (pH 7.4): |
6.95
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|
ACD/BCF (pH 5.5): |
112891.67
|
ACD/BCF (pH 7.4): |
112891.67
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|
ACD/KOC (pH 5.5): |
143970.56
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ACD/KOC (pH 7.4): |
143970.56
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|
#H bond acceptors: |
4
|
#H bond donors: |
0
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|
#Freely Rotating Bonds: |
14
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Polar Surface Area: |
52.6
Å2
|
|
Index of Refraction: |
1.493
|
Molar Refractivity: |
96.12
cm3
|
|
Molar Volume: |
330.2
cm3
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Polarizability: |
38.1
10-24cm3
|
|
Surface Tension: |
37
dyne/cm
|
Density: |
1.012
g/cm3
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|
Flash Point: |
200.1
°C
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Enthalpy of Vaporization: |
62.48
kJ/mol
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|
Boiling Point: |
377.1
°C at 760 mmHg
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Vapour Pressure: |
6.93E-06
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.57
Log Kow (Exper. database match) = 6.82
Exper. Ref: Ellington,JJ & Floyd,TL (1996)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 384.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.97E-005 (Modified Grain method)
MP (exp database): -58 deg C
BP (exp database): 210 @ 5 mm Hg deg C
VP (exp database): 1.40E-05 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01151
log Kow used: 6.82 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.24 mg/L (20 deg C)
Exper. Ref: HOWARD,PH ET AL. (1985)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.05478 mg/L
Wat Sol (Exper. database match) = 0.24
Exper. Ref: HOWARD,PH ET AL. (1985)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.80E-006 atm-m3/mole
Group Method: 1.77E-006 atm-m3/mole
Exper Database: 2.57E-05 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.532E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.82 (exp database)
Log Kaw used: -2.979 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.799
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1535
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3372 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3613 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9324
Biowin6 (MITI Non-Linear Model): 0.9294
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2634
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00187 Pa (1.4E-005 mm Hg)
Log Koa (Koawin est ): 9.799
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00161
Octanol/air (Koa) model: 0.00155
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0549
Mackay model : 0.114
Octanol/air (Koa) model: 0.11
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.9292 E-12 cm3/molecule-sec
Half-Life = 0.716 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.597 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.689E+004
Log Koc: 4.228
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 4.631E-002 L/mol-sec
Kb Half-Life at pH 8: 173.212 days
Kb Half-Life at pH 7: 4.742 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.051 (BCF = 1126)
log Kow used: 6.82 (expkow database)
Volatilization from Water:
Henry LC: 2.57E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 43.53 hours (1.814 days)
Half-Life from Model Lake : 628.2 hours (26.18 days)
Removal In Wastewater Treatment:
Total removal: 93.75 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.97 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.01 17.2 1000
Water 6.6 208 1000
Soil 31.7 416 1000
Sediment 60.7 1.87e+003 0
Persistence Time: 641 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 2, 0, 0, 0, 22, 4, 4, 0, 6, 4, 2, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
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